ISDA: 15GB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D3W

IUPAC Name: N-{[3-(acetamidomethyl)phenyl]methyl}-7H-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 H17 N5 O2

Molecular weight: 323.349

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-{[3-(acetamidomethyl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[[3-(acetamidomethyl)phenyl]methyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(=O)NCc1cccc(c1)CNC(=O)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C17H17N5O2/c1-11(23)19-8-12-3-2-4-13(7-12)9-20-17(24)15-14-5-6-18-16(14)22-10-21-15/h2-7,10H,8-9H2,1H3,(H,19,23)(H,20,24)(H,18,21,22)
InChIKey	InChI	1.06	CMBCQTQBVFHEDO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)NCc1cccc(CNC(=O)c2ncnc3[nH]ccc23)c1
SMILES	CACTVS	3.385	CC(=O)NCc1cccc(CNC(=O)c2ncnc3[nH]ccc23)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(=O)NCc1cccc(c1)CNC(=O)c2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	CC(=O)NCc1cccc(c1)CNC(=O)c2c3cc[nH]c3ncn2