PF-06447475

HCID 72706840CAS 1527473-33-1

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Molecular formula: C17H15N5O
Average molar mass: 305.33 g/mol

Overview

PF-06447475 is an organic molecular entity. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor.

Names & identifiers

Preferred name: PF-06447475
IUPAC: 3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
English name: PF-06447475
Molecular formula: C17H15N5O
Molecular weight: 305.33

Names & synonyms

PF-06447475RefChem:1722541527473-33-13-(4-morpholino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrilePF06447475MFCD28347838PF 06447475CHEMBL33933483-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile3-(4-(morpholin-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile3FE

Show more names

CS-1734PF-06447475, >98%PF-06447475 ，S8202PF-06447475, 10 mM in DMSO3-[4-(4-Morpholinyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-benzonitrileBenzonitrile, 3-[4-(4-morpholinyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-

GTPL8054orb1226149orb1306636SCHEMBL15401353SCHEMBL29429971SCHEMBL30552996EX-A560BHTWDJBVZQBRKP-UHFFFAOYSA-N

Database identifiers

CAS: 1527473-33-1
PubChem CID: 72706840
ChEMBL: CHEMBL3393348
ChEBI: CHEBI:233295
EC Number: 808-609-0
Nikkaji: J3.391.847J

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 23
Formal charge: 0
Complexity: 457

Physicochemical properties

Melting point: 223 °C · >223°C (dec.)
Density: 1.4 · 1.40±0.1 g/cm3(Predicted)
storage temp.: room temp
solubility: 10 mg/mL, · DMSO: soluble10mg/mL, clear
pka: 12.96 · 12.96±0.50(Predicted)
form: powder
color: white to beige
InChI: InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC(C2C3=C(N4CCOCC4)N=CN=C3NC=2)=C1
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
Hazard Codes: T
Risk Statements: 25 · 25
Safety Statements: 45 · 45
RIDADR: 2811 · UN 2811 6.1 / PGIII

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

ridadr: UN 2811 6.1 / PGIII
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 45
Hazard statements: H301
Precautionary statements: P301+P310

Chemistry & industry

Applications

UsesPF 06447475 is a highly potent LRRK2 kinase inhibitor. Highly selective, and mobile, it is used in the treatment of Parkinson’s disease which has been linked to Leucine rich repeat kinase 2 (LRRK2) enzymes.

Upstream & downstream products

Upstream raw materials

Benzonitrile, 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-5-iodo-7-[[2-(trimethylsilyl)ethoxy]methyl]-4-Chloro-5-iodo-7H-pyrrol[2,3-d]pyrimidine 3-Cyanophenylboronic acid Morpholine N,N-Diisopropylethylamine tert-Butanol

Suppliers50 total

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

Related reactions

2 records

New reaction record

HRID 1750274As productuspto-grants-2015_10

HRID 1750300As reactantuspto-grants-2015_10

Linked notes

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