N-(2-{[6-{[2-(Acetylamino)ethyl]amino}-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino}ethyl)isoquinoline-3-carboxamide

HCID 22379232

Notes Reactions

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Basic information

Standard SMILES: CC(=O)NCCNc1nc(-c2ccc(Cl)cc2)nc(NCCNC(=O)c2cc3ccccc3cn2)c1C
InChIKey: PADGESHTLQQFNY-UHFFFAOYSA-N
Molecular formula: C27H28ClN7O2
Average molar mass: 518 g/mol

Names & identifiers

Preferred name: N-(2-{[6-{[2-(Acetylamino)ethyl]amino}-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino}ethyl)isoquinoline-3-carboxamide
IUPAC: N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide

Names & synonyms

SCHEMBL3171100PADGESHTLQQFNY-UHFFFAOYSA-NN-(2-{[6-{[2-(Acetylamino)ethyl]amino}-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino}ethyl)isoquinoline-3-carboxamide

Database identifiers

PubChem CID: 22379232

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 121 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 7
Rotatable bonds: 10
Heavy atoms: 37
Formal charge: 0
Complexity: 736

Related reactions

2 records

New reaction record

HRID 161182As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 1783339As productuspto-grants-2009_03

Compound notes

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