ISDA: 15AU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PQK

IUPAC Name: methyl 5-bromo-4-{[(2S)-2-methyl-5-oxopyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

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: C13 H14 Br N5 O3

Molecular weight: 368.186

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	methyl 5-bromo-4-{[(2S)-2-methyl-5-oxopyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
OpenEye OEToolkits	3.1.0.0	methyl 5-bromanyl-4-[[(2~{S})-2-methyl-5-oxidanylidene-pyrrolidin-1-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(OC)c1[NH]c2ncnc(NN3C(=O)CCC3C)c2c1Br
InChI	InChI	1.06	InChI=1S/C13H14BrN5O3/c1-6-3-4-7(20)19(6)18-12-8-9(14)10(13(21)22-2)17-11(8)15-5-16-12/h5-6H,3-4H2,1-2H3,(H2,15,16,17,18)/t6-/m0/s1
InChIKey	InChI	1.06	FLSSCTMLUQNBPY-LURJTMIESA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1[nH]c2ncnc(NN3[C@@H](C)CCC3=O)c2c1Br
SMILES	CACTVS	3.385	COC(=O)c1[nH]c2ncnc(NN3[CH](C)CCC3=O)c2c1Br
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CCC(=O)N1Nc2c3c(c([nH]c3ncn2)C(=O)OC)Br
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCC(=O)N1Nc2c3c(c([nH]c3ncn2)C(=O)OC)Br