ISDA: 13VB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C1T

IUPAC Name: (5S)-1-[(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCN1Nc1ncnc2[nH]ccc12

InChI: InChI=1S/C10H11N5O/c16-8-2-1-5-15(8)14-10-7-3-4-11-9(7)12-6-13-10/h3-4,6H,1-2,5H2,(H2,11,12,13,14)

InChI Key: UYPNVZPFEHFIMT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H12 I N5 O

Molecular weight: 357.150

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(5S)-1-[(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(5~{S})-1-[(6-iodanyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methyl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Ic1cc2c(ncnc2[NH]1)NN1C(=O)CCC1C
InChI	InChI	1.06	InChI=1S/C11H12IN5O/c1-6-2-3-9(18)17(6)16-11-7-4-8(12)15-10(7)13-5-14-11/h4-6H,2-3H2,1H3,(H2,13,14,15,16)/t6-/m0/s1
InChIKey	InChI	1.06	LUFPCZGJEJVZAL-LURJTMIESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCC(=O)N1Nc2ncnc3[nH]c(I)cc23
SMILES	CACTVS	3.385	C[CH]1CCC(=O)N1Nc2ncnc3[nH]c(I)cc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CCC(=O)N1Nc2c3cc([nH]c3ncn2)I
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCC(=O)N1Nc2c3cc([nH]c3ncn2)I