4-(2,2-Dimethyl-propylamino)-5-{3-[4-(4-methyl-piperazin-1-yl)-phenyl]-prop-1-ynyl}-pyrimidine-2-carbonitrile

HCID 44450271

Notes Reactions

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Basic information

Standard SMILES: CN1CCN(c2ccc(CC#Cc3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1
InChIKey: RVYUARIENPNTJS-UHFFFAOYSA-N
Molecular formula: C24H30N6
Average molar mass: 402.5 g/mol

Names & identifiers

Preferred name: 4-(2,2-Dimethyl-propylamino)-5-{3-[4-(4-methyl-piperazin-1-yl)-phenyl]-prop-1-ynyl}-pyrimidine-2-carbonitrile
IUPAC: 4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]prop-1-ynyl]pyrimidine-2-carbonitrile

Names & synonyms

CHEMBL259939SCHEMBL3450972RVYUARIENPNTJS-UHFFFAOYSA-NBDBM503764984-(2,2-Dimethyl-propylamino)-5-{3-[4-(4-methyl-piperazin-1-yl)-phenyl]-prop-1-ynyl}-pyrimidine-2-carbonitrile

Database identifiers

PubChem CID: 44450271
ChEMBL: CHEMBL259939

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 68.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 30
Formal charge: 0
Complexity: 645

Related reactions

3 records

New reaction record

HRID 828269As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 1163011As productuspto-grants-2010_10

HRID 1984236As productuspto-grants-2009_06

Compound notes

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