Structural Complex
Chemical ID: A1DTS
IUPAC Name: methyl 4-[(2-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: C12 H13 N5 O3
Molecular weight: 275.263
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 3
Heavy Atoms: 20
Systematic name
Program Version Descriptor
ACDLabs 14.52 methyl 4-[(2-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
OpenEye OEToolkits 3.1.0.0 methyl 4-[(2-oxidanylidenepyrrolidin-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)c1cc2c(ncnc2[NH]1)NN1CCCC1=O
InChI InChI 1.06 InChI=1S/C12H13N5O3/c1-20-12(19)8-5-7-10(15-8)13-6-14-11(7)16-17-4-2-3-9(17)18/h5-6H,2-4H2,1H3,(H2,13,14,15,16)
InChIKey InChI 1.06 JRJNOGRRSYNHNV-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COC(=O)c1[nH]c2ncnc(NN3CCCC3=O)c2c1
SMILES CACTVS 3.385 COC(=O)c1[nH]c2ncnc(NN3CCCC3=O)c2c1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 COC(=O)c1cc2c([nH]1)ncnc2NN3CCCC3=O
SMILES OpenEye OEToolkits 3.1.0.0 COC(=O)c1cc2c([nH]1)ncnc2NN3CCCC3=O
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