Structural Complex
Chemical ID: A1DU7
IUPAC Name: (5S)-5-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-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 H13 N5 O
Molecular weight: 231.254
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 2
Heavy Atoms: 17
Systematic name
Program Version Descriptor
ACDLabs 14.52 (5S)-5-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
OpenEye OEToolkits 3.1.0.0 (5~{S})-5-methyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-2-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1CCC(C)N1Nc1ncnc2[NH]ccc12
InChI InChI 1.06 InChI=1S/C11H13N5O/c1-7-2-3-9(17)16(7)15-11-8-4-5-12-10(8)13-6-14-11/h4-7H,2-3H2,1H3,(H2,12,13,14,15)/t7-/m0/s1
InChIKey InChI 1.06 LZOHTSHWAQLZJD-ZETCQYMHSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H]1CCC(=O)N1Nc2ncnc3[nH]ccc23
SMILES CACTVS 3.385 C[CH]1CCC(=O)N1Nc2ncnc3[nH]ccc23
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@H]1CCC(=O)N1Nc2c3cc[nH]c3ncn2
SMILES OpenEye OEToolkits 3.1.0.0 CC1CCC(=O)N1Nc2c3cc[nH]c3ncn2
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