ISDA: 15CF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D4S

IUPAC Name: 4-{[(1-hydroxycyclobutyl)methyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(NCC2CCC2)c2cc[nH]c2n1

InChI: InChI=1S/C11H14N4/c1-2-8(3-1)6-13-11-9-4-5-12-10(9)14-7-15-11/h4-5,7-8H,1-3,6H2,(H2,12,13,14,15)

InChI Key: KAFKAZZYWKMCQS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H13 N5 O

Molecular weight: 243.265

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-{[(1-hydroxycyclobutyl)methyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits	3.1.0.0	4-[(1-oxidanylcyclobutyl)methylamino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC1(CCC1)CNc1ncnc2[NH]cc(C#N)c21
InChI	InChI	1.06	InChI=1S/C12H13N5O/c13-4-8-5-14-10-9(8)11(17-7-16-10)15-6-12(18)2-1-3-12/h5,7,18H,1-3,6H2,(H2,14,15,16,17)
InChIKey	InChI	1.06	PRECUCDKVVGTPB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1(CCC1)CNc2ncnc3[nH]cc(C#N)c23
SMILES	CACTVS	3.385	OC1(CCC1)CNc2ncnc3[nH]cc(C#N)c23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(c2c([nH]1)ncnc2NCC3(CCC3)O)C#N
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(c2c([nH]1)ncnc2NCC3(CCC3)O)C#N