CAS 941685-27-4 4-(1H-Pyrazol-4-yl)-7-(2-(trimethylsilyl)ethoxy)methyl-7 H-pyrrolo(2,3-d)-pyrimidine (HCID 42631346)

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Basic information

CAS: 941685-27-4
Standard SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ncnc21
InChIKey: AVMLPTWVYQXRSV-UHFFFAOYSA-N
Molecular formula: C15H21N5OSi
Average molar mass: 315.45 g/mol
Monoisotopic mass: 315.15153682

Names & identifiers

Preferred name: 4-(1H-Pyrazol-4-yl)-7-(2-(trimethylsilyl)ethoxy)methyl-7 H-pyrrolo(2,3-d)-pyrimidine
IUPAC: trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane
English name: 4-(1H-Pyrazol-4-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine
Molecular formula: C15H21N5OSi
Molecular weight: 315.45

Names & synonyms

941685-27-44-(1H-Pyrazol-4-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine4-(1H-Pyrazol-4-yl)-7-[[2-(trimethylsilyl)ethoxy]methyl]-7H-pyrrolo[2,3-d]pyrimidine3T5PU86BENDTXSID106552674-(1H-pyrazol-4-yl)-7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidine4-(1H-Pyrazol-4-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo(2,3-d)pyrimidine4-(1H-Pyrazol-4-yl)-7-(2-(trimethylsilyl)ethoxy)methyl-7 H-pyrrolo(2,3-d)-pyrimidine4-(1H-Pyrazol-4-yl)-7-[2-(trimethylsilyl)ethoxy]methyl-7 H-pyrrolo[2,3-d]-pyrimidineRefChem:1069741DTXCID106060174-(1H-Pyrazol-4-yl)-7-((2-(trimethylsilyl)ethoxy)-methyl)-7H-pyrrolo[2,3-d]pyrimidine

Show more names

CS-1703RROLO[2,3-D]PYRIMIDINE-7-((2-(trimethylsilyl)Baricitinib Impurity N2Barretinib Intermediate 1INCB032304, 10 mM in DMSORuxolitinib SEM pyrimidine impurity/RXPI4-(1H-Pyrazol-4-yl)-7-((2-(trimethylsilyl)ethoxy)methyl-7H-p...

Properties

Computed structural properties

Topological polar surface area: 68.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 22
Formal charge: 0
Complexity: 364

Physicochemical properties

Boiling point: 501.8 · 501.8±50.0 °C(Predicted)
Density: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 10.87 · 10.87±0.50(Predicted)
form: solid
color: White to off-white
InChI: InChI=1S/C15H21N5OSi/c1-22(2,3)7-6-21-11-20-5-4-13-14(12-8-18-19-9-12)16-10-17-15(13)20/h4-5,8-10H,6-7,11H2,1-3H3,(H,18,19)
InChIKey: AVMLPTWVYQXRSV-UHFFFAOYSA-N
SMILES: C1=NC(C2=CNN=C2)=C2C=CN(COCC[Si](C)(C)C)C2=N1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xn

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 06-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30819

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses4-(1H-Pyrazol-4-yl)-7-[[2-(trimethylsilyl)ethoxy]methyl]-7H-pyrrolo[2,3-d]pyrimidine is an important intermediate in the preparation of the janus kinase inhibitor INCB018424.