ISDA: 9RY6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JKM

IUPAC Name: ~{N}-[(4-propan-2-ylphenyl)methyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1ncnc2[nH]ccc12

InChI: InChI=1S/C14H12N4O/c19-14(16-8-10-4-2-1-3-5-10)12-11-6-7-15-13(11)18-9-17-12/h1-7,9H,8H2,(H,16,19)(H,15,17,18)

InChI Key: WWSFKJOKIZSTLY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H18 N4 O

Molecular weight: 294.351

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(4-propan-2-ylphenyl)methyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H18N4O/c1-11(2)13-5-3-12(4-6-13)9-19-17(22)15-14-7-8-18-16(14)21-10-20-15/h3-8,10-11H,9H2,1-2H3,(H,19,22)(H,18,20,21)
InChIKey	InChI	1.06	HFGJATFQAZZTMD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccc(CNC(=O)c2ncnc3[nH]ccc23)cc1
SMILES	CACTVS	3.385	CC(C)c1ccc(CNC(=O)c2ncnc3[nH]ccc23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1ccc(cc1)CNC(=O)c2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1ccc(cc1)CNC(=O)c2c3cc[nH]c3ncn2