2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C104H124F4N32O10S2 — CID 161107363

IUPAC2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCCn1cc(N2CCC[C@@H](c3nc4c5cc(F)c(OC)cc5nc(NCc5ccc(OC)cc5C)n4n3)C2)c(C)n1.CCn1nc(C)c(N2CCC[C@@H](c3nc4c5cc(F)c(OC)cc5nc(NCc5ccc(OC)cc5C)n4n3)C2)c1C.COc1cc2nc(N)n3nc([C@@H]4CCCN(c5c(C)nn(CS(C)(=O)=O)c5C)C4)nc3c2cc1F.COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cn(CS(C)(=O)=O)nc5C)C4)nc3c2cc1F
InChIInChI=1S/C31H37FN8O2.C30H35FN8O2.C22H27FN8O3S.C21H25FN8O3S/c1-7-39-20(4)28(19(3)36-39)38-12-8-9-22(17-38)29-35-30-24-14-25(32)27(42-6)15-26(24)34-31(40(30)37-29)33-16-21-10-11-23(41-5)13-18(21)2;1-6-38-17-26(19(3)35-38)37-11-7-8-21(16-37)28-34-29-23-13-24(31)27(41-5)14-25(23)33-30(39(29)36-28)32-15-20-9-10-22(40-4)12-18(20)2;1-12-19(13(2)30(27-12)11-35(4,32)33)29-7-5-6-14(10-29)20-26-21-15-8-16(23)18(34-3)9-17(15)25-22(24)31(21)28-20;1-12-17(10-29(26-12)11-34(3,31)32)28-6-4-5-13(9-28)19-25-20-14-7-15(22)18(33-2)8-16(14)24-21(23)30(20)27-19/h10-11,13-15,22H,7-9,12,16-17H2,1-6H3,(H,33,34);9-10,12-14,17,21H,6-8,11,15-16H2,1-5H3,(H,32,33);8-9,14H,5-7,10-11H2,1-4H3,(H2,24,25);7-8,10,13H,4-6,9,11H2,1-3H3,(H2,23,24)/t22-;21-;14-;13-/m1111/s1
InChIKeyUJFTZHPSJDTPRG-IBGLUPEBSA-N
MW2122.48 g/mol
LogP14.94
Rot. Bonds26

About 2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 161107363) has the molecular formula C104H124F4N32O10S2 and a molecular weight of 2122.48 g/mol. Its IUPAC name is 2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID161107363
Molecular FormulaC104H124F4N32O10S2
Molecular Weight2122.48 g/mol
Exact Mass2120.96
IUPAC Name2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCCn1cc(N2CCC[C@@H](c3nc4c5cc(F)c(OC)cc5nc(NCc5ccc(OC)cc5C)n4n3)C2)c(C)n1.CCn1nc(C)c(N2CCC[C@@H](c3nc4c5cc(F)c(OC)cc5nc(NCc5ccc(OC)cc5C)n4n3)C2)c1C.COc1cc2nc(N)n3nc([C@@H]4CCCN(c5c(C)nn(CS(C)(=O)=O)c5C)C4)nc3c2cc1F.COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cn(CS(C)(=O)=O)nc5C)C4)nc3c2cc1F
InChIInChI=1S/C31H37FN8O2.C30H35FN8O2.C22H27FN8O3S.C21H25FN8O3S/c1-7-39-20(4)28(19(3)36-39)38-12-8-9-22(17-38)29-35-30-24-14-25(32)27(42-6)15-26(24)34-31(40(30)37-29)33-16-21-10-11-23(41-5)13-18(21)2;1-6-38-17-26(19(3)35-38)37-11-7-8-21(16-37)28-34-29-23-13-24(31)27(41-5)14-25(23)33-30(39(29)36-28)32-15-20-9-10-22(40-4)12-18(20)2;1-12-19(13(2)30(27-12)11-35(4,32)33)29-7-5-6-14(10-29)20-26-21-15-8-16(23)18(34-3)9-17(15)25-22(24)31(21)28-20;1-12-17(10-29(26-12)11-34(3,31)32)28-6-4-5-13(9-28)19-25-20-14-7-15(22)18(33-2)8-16(14)24-21(23)30(20)27-19/h10-11,13-15,22H,7-9,12,16-17H2,1-6H3,(H,33,34);9-10,12-14,17,21H,6-8,11,15-16H2,1-5H3,(H,32,33);8-9,14H,5-7,10-11H2,1-4H3,(H2,24,25);7-8,10,13H,4-6,9,11H2,1-3H3,(H2,23,24)/t22-;21-;14-;13-/m1111/s1
InChIKeyUJFTZHPSJDTPRG-IBGLUPEBSA-N
XLogP14.94
TPSA456.32 Ų
H-Bond Donors4
H-Bond Acceptors42
Rotatable Bonds26
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002122.48
LogP ≤ 514.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1042

Analyze 2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine with MolForge

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Related Compounds

US11312719, Example 131
CID 146651094
US11312719, Example 129
CID 146651097
US11312719, Example 132
CID 156246705
US11312719, Example 130
CID 164607503
9-Fluoro-8-methoxy-2-[1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 156246691
2-[1-[3-(Difluoromethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 156246706
9-Fluoro-8-methoxy-2-[1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 156246713
N-(3,5-difluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3,5-difluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 157068880
5-(1,1-Difluoroethyl)-3-[2-methyl-4-(trifluoromethoxy)phenyl]imidazo[1,5-b]pyridazine;1-(1,1-difluoroethyl)-7-[4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine;8-(1,1-difluoroethyl)-2-[4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyrimidine;1-(1,1-difluoroethyl)-7-[4-(trifluoromethoxy)phenyl]imidazo[1,5-c]pyrimidine;3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrrolo[1,2-b]pyridazine;3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrrolo[1,2-c]pyrimidine;7-[4-(trifluoromethoxy)phenyl]indolizine;2-[4-(trifluoromethoxy)phenyl]pyrrolo[1,2-a]pyrimidine;3-[4-(trifluoromethoxy)phenyl]pyrrolo[1,2-c]pyrimidine
CID 157854114
3-(1,1-Difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine;2-methyl-6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;2-methyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)imidazo[1,2-a]pyrimidine;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrazine;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 159786004
3-(1,1-Difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine;3-(1,1-difluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine;3-(1,1-difluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;2-methyl-6-phenylimidazo[1,2-a]pyridine;3-methyl-6-phenylimidazo[1,2-a]pyridine;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine;6-phenylimidazo[1,2-a]pyridine;5-phenylpyrazolo[1,5-a]pyrimidine;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine;5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine;5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 160674116
N-(3,5-difluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3,5-difluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-methyl-4-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 161310149

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 161107363) is 2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is CCn1cc(N2CCC[C@@H](c3nc4c5cc(F)c(OC)cc5nc(NCc5ccc(OC)cc5C)n4n3)C2)c(C)n1.CCn1nc(C)c(N2CCC[C@@H](c3nc4c5cc(F)c(OC)cc5nc(NCc5ccc(OC)cc5C)n4n3)C2)c1C.COc1cc2nc(N)n3nc([C@@H]4CCCN(c5c(C)nn(CS(C)(=O)=O)c5C)C4)nc3c2cc1F.COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cn(CS(C)(=O)=O)nc5C)C4)nc3c2cc1F.
What is the InChIKey of 2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is UJFTZHPSJDTPRG-IBGLUPEBSA-N. The full InChI is InChI=1S/C31H37FN8O2.C30H35FN8O2.C22H27FN8O3S.C21H25FN8O3S/c1-7-39-20(4)28(19(3)36-39)38-12-8-9-22(17-38)29-35-30-24-14-25(32)27(42-6)15-26(24)34-31(40(30)37-29)33-16-21-10-11-23(41-5)13-18(21)2;1-6-38-17-26(19(3)35-38)37-11-7-8-21(16-37)28-34-29-23-13-24(31)27(41-5)14-25(23)33-30(39(29)36-28)32-15-20-9-10-22(40-4)12-18(20)2;1-12-19(13(2)30(27-12)11-35(4,32)33)29-7-5-6-14(10-29)20-26-21-15-8-16(23)18(34-3)9-17(15)25-22(24)31(21)28-20;1-12-17(10-29(26-12)11-34(3,31)32)28-6-4-5-13(9-28)19-25-20-14-7-15(22)18(33-2)8-16(14)24-21(23)30(20)27-19/h10-11,13-15,22H,7-9,12,16-17H2,1-6H3,(H,33,34);9-10,12-14,17,21H,6-8,11,15-16H2,1-5H3,(H,32,33);8-9,14H,5-7,10-11H2,1-4H3,(H2,24,25);7-8,10,13H,4-6,9,11H2,1-3H3,(H2,23,24)/t22-;21-;14-;13-/m1111/s1.
What are the key properties of 2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 2122.48 g/mol, XLogP of 14.94, 26 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[3,5-dimethyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;2-[(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-N-[(4-methoxy-2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;9-fluoro-8-methoxy-2-[(3R)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 161107363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).