5-[8-(3,3-Dimethylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-9H-purin-2-yl]pyrimidin-2-amine

HCID 59333597

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CC1(C)CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CCN1
InChIKey: NKVWGLZTJIPEHB-UHFFFAOYSA-N
Molecular formula: C21H27F3N10O
Average molar mass: 492.5 g/mol

Names & identifiers

Preferred name: 5-[8-(3,3-Dimethylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-9H-purin-2-yl]pyrimidin-2-amine
IUPAC: 5-[8-(3,3-dimethylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

Names & synonyms

5-[8-(3,3-Dimethylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-9H-purin-2-yl]pyrimidin-2-amineSCHEMBL336479

Database identifiers

PubChem CID: 59333597

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 123 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 13
Rotatable bonds: 4
Heavy atoms: 35
Formal charge: 0
Complexity: 716

Related reactions

7 records

New reaction record

HRID 93461As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 197923As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 421427As productuspto-grants-2012_01

HRID 421428As reactantuspto-grants-2012_01

HRID 421429As reactantuspto-grants-2012_01

HRID 1876613As productuspto-grants-2012_11

HRID 1876614As reactantuspto-grants-2012_11

Compound notes

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