2-[5-Chloro-2-(1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino)-pyrimidin-4-ylamino]-N-methyl-N-prop-2-ynyl-benzamide

HCID 53317525

Notes Reactions

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Basic information

Standard SMILES: C#CCN(C)C(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: OAWPNFPUAKEBNK-UHFFFAOYSA-N
Molecular formula: C26H25ClN6O2
Average molar mass: 489 g/mol
Monoisotopic mass: 488.1727518

Names & identifiers

Preferred name: 2-[5-Chloro-2-(1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino)-pyrimidin-4-ylamino]-N-methyl-N-prop-2-ynyl-benzamide
IUPAC: 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methyl-N-prop-2-ynylbenzamide

Names & synonyms

CHEMBL16448032-[5-Chloro-2-(1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino)-pyrimidin-4-ylamino]-N-methyl-N-prop-2-ynyl-benzamideSCHEMBL886707OAWPNFPUAKEBNK-UHFFFAOYSA-NBDBM50334097

Database identifiers

PubChem CID: 53317525
ChEMBL: CHEMBL1644803

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 90.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 35
Formal charge: 0
Complexity: 802

Related reactions

3 records

New reaction record

HRID 138778As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 1041409As productuspto-grants-2013_10

HRID 1687751As productuspto-grants-2012_04

Compound notes

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