ISDA: 9RZB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JKG

IUPAC Name: 2-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)methyl]benzoic acid

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: C15 H12 N4 O3

Molecular weight: 296.281

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)methyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H12N4O3/c20-14(12-11-5-6-16-13(11)19-8-18-12)17-7-9-3-1-2-4-10(9)15(21)22/h1-6,8H,7H2,(H,17,20)(H,21,22)(H,16,18,19)
InChIKey	InChI	1.06	KWGGLIZWEWHILW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccccc1CNC(=O)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC(=O)c1ccccc1CNC(=O)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CNC(=O)c2c3cc[nH]c3ncn2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CNC(=O)c2c3cc[nH]c3ncn2)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	178855949