Structural Complex
Chemical ID: A1CMW
IUPAC Name: 4-amino-1-methyl-N-[(1R)-1-(pyrimidin-2-yl)ethyl]-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1ccc2ncc3cn[nH]c3c2c1)N(Cc1ccccn1)Cc1ncccn1
InChI: InChI=1S/C22H17N7O/c30-22(15-5-6-19-18(10-15)21-16(11-26-19)12-27-28-21)29(13-17-4-1-2-7-23-17)14-20-24-8-3-9-25-20/h1-12H,13-14H2,(H,27,28)
InChI Key: YSEFZTWWOCLCDZ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H21 F3 N8 O
Molecular weight: 506.482
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 1
Rotatable Bonds: 8
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 4-amino-1-methyl-N-[(1R)-1-(pyrimidin-2-yl)ethyl]-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
OpenEye OEToolkits 3.1.0.0 4-azanyl-1-methyl-~{N}-[(1~{R})-1-pyrimidin-2-ylethyl]-~{N}-[[5-(trifluoromethyl)pyridin-2-yl]methyl]pyrazolo[4,3-c]quinoline-8-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 FC(F)(F)c1ccc(nc1)CN(C(C)c1ncccn1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
InChI InChI 1.06 InChI=1S/C25H21F3N8O/c1-14(23-30-8-3-9-31-23)36(13-17-6-5-16(11-32-17)25(26,27)28)24(37)15-4-7-20-18(10-15)21-19(22(29)34-20)12-33-35(21)2/h3-12,14H,13H2,1-2H3,(H2,29,34)/t14-/m1/s1
InChIKey InChI 1.06 WIUIEGOKAZIGQY-CQSZACIVSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H](N(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c4cnn(C)c4c3c2)c5ncccn5
SMILES CACTVS 3.385 C[CH](N(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c4cnn(C)c4c3c2)c5ncccn5
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@H](c1ncccn1)N(Cc2ccc(cn2)C(F)(F)F)C(=O)c3ccc4c(c3)c5c(cnn5C)c(n4)N
SMILES OpenEye OEToolkits 3.1.0.0 CC(c1ncccn1)N(Cc2ccc(cn2)C(F)(F)F)C(=O)c3ccc4c(c3)c5c(cnn5C)c(n4)N
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