Structural Complex
Chemical ID: A1C5S
IUPAC Name: (4%{S})-2-[(3%{R},6%{S})-1-(1-ethyl-1%{H}-pyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy[1,2,4]triazolo[1,5-%{c}]quinazolin-5-amine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(c1)ncn1nc([C@@H]3CCCN(c4cn[nH]c4)C3)nc21
InChI: InChI=1S/C17H17N7/c1-2-6-15-14(5-1)17-21-16(22-24(17)11-18-15)12-4-3-7-23(10-12)13-8-19-20-9-13/h1-2,5-6,8-9,11-12H,3-4,7,10H2,(H,19,20)/t12-/m1/s1
InChI Key: AZKMJUMUSPHENW-GFCCVEGCSA-N
Physiochemical Descriptor:
Formula: C21 H26 N8 O
Molecular weight: 406.484
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 1
Rotatable Bonds: 8
Heavy Atoms: 30
Systematic name
Program Version Descriptor
ACDLabs 14.52 (4%{S})-2-[(3%{R},6%{S})-1-(1-ethyl-1%{H}-pyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy[1,2,4]triazolo[1,5-%{c}]quinazolin-5-amine
OpenEye OEToolkits 3.1.0.0 2-[(3~{R},6~{S})-1-(1-ethylpyrazol-4-yl)-6-methyl-piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CCn1cc(cn1)N1CC(CCC1C)c1nc2c3cccc(OC)c3nc(N)n2n1
InChI InChI 1.06 InChI=1S/C21H26N8O/c1-4-27-12-15(10-23-27)28-11-14(9-8-13(28)2)19-25-20-16-6-5-7-17(30-3)18(16)24-21(22)29(20)26-19/h5-7,10,12-14H,4,8-9,11H2,1-3H3,(H2,22,24)/t13-,14+/m0/s1
InChIKey InChI 1.06 MTTLXYSEKMZHFP-UONOGXRCSA-N
SMILES_CANONICAL CACTVS 3.385 CCn1cc(cn1)N2C[C@@H](CC[C@@H]2C)c3nn4c(N)nc5c(OC)cccc5c4n3
SMILES CACTVS 3.385 CCn1cc(cn1)N2C[CH](CC[CH]2C)c3nn4c(N)nc5c(OC)cccc5c4n3
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCn1cc(cn1)N2C[C@@H](CC[C@@H]2C)c3nc4c5cccc(c5nc(n4n3)N)OC
SMILES OpenEye OEToolkits 3.1.0.0 CCn1cc(cn1)N2CC(CCC2C)c3nc4c5cccc(c5nc(n4n3)N)OC
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