ISDA: 15CX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DT3

IUPAC Name: (4P)-1-methyl-4-{4-[(2-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-1H-pyrazole-5-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCN1Nc1ncnc2[nH]c(-c3cn[nH]c3)cc12

InChI: InChI=1S/C13H13N7O/c21-11-2-1-3-20(11)19-13-9-4-10(8-5-16-17-6-8)18-12(9)14-7-15-13/h4-7H,1-3H2,(H,16,17)(H2,14,15,18,19)

InChI Key: ICVSIEWKSQHRQZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H14 N8 O

Molecular weight: 322.325

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4P)-1-methyl-4-{4-[(2-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-1H-pyrazole-5-carbonitrile
OpenEye OEToolkits	3.1.0.0	2-methyl-4-[4-[(2-oxidanylidenepyrrolidin-1-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	N#Cc1n(C)ncc1c1cc2c(ncnc2[NH]1)NN1CCCC1=O
InChI	InChI	1.06	InChI=1S/C15H14N8O/c1-22-12(6-16)10(7-19-22)11-5-9-14(20-11)17-8-18-15(9)21-23-4-2-3-13(23)24/h5,7-8H,2-4H2,1H3,(H2,17,18,20,21)
InChIKey	InChI	1.06	XXBGNPWXKHAZEZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(c2[nH]c3ncnc(NN4CCCC4=O)c3c2)c1C#N
SMILES	CACTVS	3.385	Cn1ncc(c2[nH]c3ncnc(NN4CCCC4=O)c3c2)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1c(c(cn1)c2cc3c([nH]2)ncnc3NN4CCCC4=O)C#N
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1c(c(cn1)c2cc3c([nH]2)ncnc3NN4CCCC4=O)C#N