2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfinyl-2H-triazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C90H99F7N26O8S4 — CID 162032295

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfinyl-2H-triazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfinyl-2H-triazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 162032295) has the molecular formula C90H99F7N26O8S4 and a molecular weight of 1934.21 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfinyl-2H-triazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfinyl-2H-triazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 162032295
• Molecular Formula: C90H99F7N26O8S4
• Molecular Weight: 1934.21 g/mol
• Exact Mass: 1932.69
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfinyl-2H-triazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2nccnc2S(=O)CC(F)(F)F)c1=O)C1CC1.CC1CN(c2ccc(Nc3ncc4cc(C(=O)C(C)C)c(=O)n(Cc5nn(C)cc5S(=O)(=O)c5nccs5)c4n3)cc2F)CC(C)N1.CCC(CC)c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2n[nH]nc2S(C)=O)c1=O
• InChI: InChI=1S/C32H33F3N8O2S.C31H34FN9O4S2.C27H32F3N9O2S/c1-20(21-4-5-21)26-15-22-16-38-31(39-23-6-8-24(9-7-23)42-14-13-41-12-2-3-25(41)17-42)40-28(22)43(30(26)44)18-27-29(37-11-10-36-27)46(45)19-32(33,34)35;1-17(2)27(42)22-10-20-12-34-30(36-21-6-7-25(23(32)11-21)40-13-18(3)35-19(4)14-40)37-28(20)41(29(22)43)15-24-26(16-39(5)38-24)47(44,45)31-33-8-9-46-31;1-4-16(5-2)19-12-17-14-32-26(34-23(17)39(25(19)40)15-21-24(42(3)41)36-37-35-21)33-18-6-7-22(20(13-18)27(28,29)30)38-10-8-31-9-11-38/h6-11,15-16,21,25H,1-5,12-14,17-19H2,(H,38,39,40);6-12,16-19,35H,13-15H2,1-5H3,(H,34,36,37);6-7,12-14,16,31H,4-5,8-11,15H2,1-3H3,(H,32,33,34)(H,35,36,37)
• InChIKey: YWENNXRJFKKEFY-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 399.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1934.21
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfinyl-2H-triazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfinyl-2H-triazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 162032295) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfinyl-2H-triazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfinyl-2H-triazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfinyl-2H-triazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2nccnc2S(=O)CC(F)(F)F)c1=O)C1CC1.CC1CN(c2ccc(Nc3ncc4cc(C(=O)C(C)C)c(=O)n(Cc5nn(C)cc5S(=O)(=O)c5nccs5)c4n3)cc2F)CC(C)N1.CCC(CC)c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2n[nH]nc2S(C)=O)c1=O.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfinyl-2H-triazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is YWENNXRJFKKEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O2S.C31H34FN9O4S2.C27H32F3N9O2S/c1-20(21-4-5-21)26-15-22-16-38-31(39-23-6-8-24(9-7-23)42-14-13-41-12-2-3-25(41)17-42)40-28(22)43(30(26)44)18-27-29(37-11-10-36-27)46(45)19-32(33,34)35;1-17(2)27(42)22-10-20-12-34-30(36-21-6-7-25(23(32)11-21)40-13-18(3)35-19(4)14-40)37-28(20)41(29(22)43)15-24-26(16-39(5)38-24)47(44,45)31-33-8-9-46-31;1-4-16(5-2)19-12-17-14-32-26(34-23(17)39(25(19)40)15-21-24(42(3)41)36-37-35-21)33-18-6-7-22(20(13-18)27(28,29)30)38-10-8-31-9-11-38/h6-11,15-16,21,25H,1-5,12-14,17-19H2,(H,38,39,40);6-12,16-19,35H,13-15H2,1-5H3,(H,34,36,37);6-7,12-14,16,31H,4-5,8-11,15H2,1-3H3,(H,32,33,34)(H,35,36,37).

What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfinyl-2H-triazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfinyl-2H-triazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1934.21 g/mol, XLogP of 12.29, 27 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfinyl-2H-triazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162032295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).