ISDA: 15CE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D4R

IUPAC Name: 2-hydroxy-2-methyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2cc[nH]c2n1

InChI: InChI=1S/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9)

InChI Key: JJTNLWSCFYERCK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H12 N4 O2

Molecular weight: 220.228

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 2

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-hydroxy-2-methyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propanamide
OpenEye OEToolkits	3.1.0.0	2-methyl-2-oxidanyl-~{N}-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(O)C(=O)Nc1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C10H12N4O2/c1-10(2,16)9(15)14-8-6-3-4-11-7(6)12-5-13-8/h3-5,16H,1-2H3,(H2,11,12,13,14,15)
InChIKey	InChI	1.06	COLBNEUXWFHHTP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)C(=O)Nc1ncnc2[nH]ccc12
SMILES	CACTVS	3.385	CC(C)(O)C(=O)Nc1ncnc2[nH]ccc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C(=O)Nc1c2cc[nH]c2ncn1)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C(=O)Nc1c2cc[nH]c2ncn1)O