ISDA: 15JD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D2B

IUPAC Name: N-[(3-carbamoylphenyl)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: C15 H13 N5 O2

Molecular weight: 295.296

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)c1cccc(c1)CNC(=O)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C15H13N5O2/c16-13(21)10-3-1-2-9(6-10)7-18-15(22)12-11-4-5-17-14(11)20-8-19-12/h1-6,8H,7H2,(H2,16,21)(H,18,22)(H,17,19,20)
InChIKey	InChI	1.06	IYXQKIWVHXHXBD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cccc(CNC(=O)c2ncnc3[nH]ccc23)c1
SMILES	CACTVS	3.385	NC(=O)c1cccc(CNC(=O)c2ncnc3[nH]ccc23)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)C(=O)N)CNC(=O)c2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)C(=O)N)CNC(=O)c2c3cc[nH]c3ncn2