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;8-[[4-(benzenesulfinyl)pyrimidin-5-yl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-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

C124H126ClF5N34O12S5 — CID 158648948

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;8-[[4-(benzenesulfinyl)pyrimidin-5-yl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-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

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;8-[[4-(benzenesulfinyl)pyrimidin-5-yl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-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 (PubChem CID 158648948) has the molecular formula C124H126ClF5N34O12S5 and a molecular weight of 2575.38 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;8-[[4-(benzenesulfinyl)pyrimidin-5-yl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-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.

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;8-[[4-(benzenesulfinyl)pyrimidin-5-yl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-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
• PubChem CID: 158648948
• Molecular Formula: C124H126ClF5N34O12S5
• Molecular Weight: 2575.38 g/mol
• Exact Mass: 2572.85
• 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;8-[[4-(benzenesulfinyl)pyrimidin-5-yl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-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
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2nccnc2S(=O)CC(F)(F)F)c1=O)C1CC1.CC(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2nn(C)cc2S(=O)(=O)c2nccs2)c1=O.CC1CNCCN1c1ccc(Nc2ncc3cc(C4CC4)c(=O)n(Cc4cncnc4S(=O)c4ccccc4)c3n2)cc1F.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cnncc2S(=O)(=O)c2ccncc2)c1=O
• InChI: InChI=1S/C32H33F3N8O2S.C32H31FN8O2S.C31H34FN9O4S2.C29H28ClN9O4S/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;1-20-15-34-11-12-40(20)28-10-9-24(14-27(28)33)38-32-36-17-22-13-26(21-7-8-21)31(42)41(29(22)39-32)18-23-16-35-19-37-30(23)44(43)25-5-3-2-4-6-25;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;1-2-43-25-13-19-15-33-29(36-21-3-4-24(23(30)14-21)38-11-9-32-10-12-38)37-27(19)39(28(25)40)18-20-16-34-35-17-26(20)44(41,42)22-5-7-31-8-6-22/h6-11,15-16,21,25H,1-5,12-14,17-19H2,(H,38,39,40);2-6,9-10,13-14,16-17,19-21,34H,7-8,11-12,15,18H2,1H3,(H,36,38,39);6-12,16-19,35H,13-15H2,1-5H3,(H,34,36,37);3-8,13-17,32H,2,9-12,18H2,1H3,(H,33,36,37)/t;;18-,19+
• InChIKey: IBHSAQPIQWPRCX-PUTFJHRWSA-N
• XLogP: 15.94
• TPSA: 541.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 47
• Rotatable Bonds: 35
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2575.38
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	47

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;8-[[4-(benzenesulfinyl)pyrimidin-5-yl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-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?

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;8-[[4-(benzenesulfinyl)pyrimidin-5-yl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-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 (CID 158648948) 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;8-[[4-(benzenesulfinyl)pyrimidin-5-yl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-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.

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;8-[[4-(benzenesulfinyl)pyrimidin-5-yl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-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?

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;8-[[4-(benzenesulfinyl)pyrimidin-5-yl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-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 is C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2nccnc2S(=O)CC(F)(F)F)c1=O)C1CC1.CC(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2nn(C)cc2S(=O)(=O)c2nccs2)c1=O.CC1CNCCN1c1ccc(Nc2ncc3cc(C4CC4)c(=O)n(Cc4cncnc4S(=O)c4ccccc4)c3n2)cc1F.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cnncc2S(=O)(=O)c2ccncc2)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;8-[[4-(benzenesulfinyl)pyrimidin-5-yl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-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?

The InChIKey is IBHSAQPIQWPRCX-PUTFJHRWSA-N. The full InChI is InChI=1S/C32H33F3N8O2S.C32H31FN8O2S.C31H34FN9O4S2.C29H28ClN9O4S/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;1-20-15-34-11-12-40(20)28-10-9-24(14-27(28)33)38-32-36-17-22-13-26(21-7-8-21)31(42)41(29(22)39-32)18-23-16-35-19-37-30(23)44(43)25-5-3-2-4-6-25;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;1-2-43-25-13-19-15-33-29(36-21-3-4-24(23(30)14-21)38-11-9-32-10-12-38)37-27(19)39(28(25)40)18-20-16-34-35-17-26(20)44(41,42)22-5-7-31-8-6-22/h6-11,15-16,21,25H,1-5,12-14,17-19H2,(H,38,39,40);2-6,9-10,13-14,16-17,19-21,34H,7-8,11-12,15,18H2,1H3,(H,36,38,39);6-12,16-19,35H,13-15H2,1-5H3,(H,34,36,37);3-8,13-17,32H,2,9-12,18H2,1H3,(H,33,36,37)/t;;18-,19+;.

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;8-[[4-(benzenesulfinyl)pyrimidin-5-yl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-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?

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;8-[[4-(benzenesulfinyl)pyrimidin-5-yl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-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 has a molecular weight of 2575.38 g/mol, XLogP of 15.94, 35 rotatable bonds, 7 hydrogen bond donors, and 47 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;8-[[4-(benzenesulfinyl)pyrimidin-5-yl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-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 is sourced from PubChem (CID 158648948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).