Structural Complex
Chemical ID: A1MDL
IUPAC Name: 7-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-2,4-dione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1c2cnc(N3CCCC3)cc2n(Cc2ccccc2)c(=O)n1Cc1nc[nH]n1
InChI: InChI=1S/C21H21N7O2/c29-20-16-11-22-19(26-8-4-5-9-26)10-17(16)27(12-15-6-2-1-3-7-15)21(30)28(20)13-18-23-14-24-25-18/h1-3,6-7,10-11,14H,4-5,8-9,12-13H2,(H,23,24,25)
InChI Key: LYRIISNDLMCLHQ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C23 H21 F4 N7 O3
Molecular weight: 519.452
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 0
Rotatable Bonds: 8
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 7-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-2,4-dione
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C23H21F4N7O3/c1-31-11-28-17(30-31)10-34-22(35)19-16(7-18(29-21(19)37-2)32-4-3-13(24)9-32)33(23(34)36)8-12-5-14(25)20(27)15(26)6-12/h5-7,11,13H,3-4,8-10H2,1-2H3/t13-/m1/s1
InChIKey InChI 1.06 QMMLYKGKFOSNGU-CYBMUJFWSA-N
SMILES_CANONICAL CACTVS 3.385 COc1nc(cc2N(Cc3cc(F)c(F)c(F)c3)C(=O)N(Cc4ncn(C)n4)C(=O)c12)N5CC[C@@H](F)C5
SMILES CACTVS 3.385 COc1nc(cc2N(Cc3cc(F)c(F)c(F)c3)C(=O)N(Cc4ncn(C)n4)C(=O)c12)N5CC[CH](F)C5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cn1cnc(n1)CN2C(=O)c3c(cc(nc3OC)N4CC[C@H](C4)F)N(C2=O)Cc5cc(c(c(c5)F)F)F
SMILES OpenEye OEToolkits 2.0.7 Cn1cnc(n1)CN2C(=O)c3c(cc(nc3OC)N4CCC(C4)F)N(C2=O)Cc5cc(c(c(c5)F)F)F
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