6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-methylsulfonylphenyl)-2-[4-(thian-2-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

C126H134Cl2F4N24O12S7 — CID 160667947

About 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-methylsulfonylphenyl)-2-[4-(thian-2-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-methylsulfonylphenyl)-2-[4-(thian-2-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160667947) has the molecular formula C126H134Cl2F4N24O12S7 and a molecular weight of 2547.98 g/mol. Its IUPAC name is 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-methylsulfonylphenyl)-2-[4-(thian-2-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-methylsulfonylphenyl)-2-[4-(thian-2-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160667947
• Molecular Formula: C126H134Cl2F4N24O12S7
• Molecular Weight: 2547.98 g/mol
• Exact Mass: 2544.80
• IUPAC Name: 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-methylsulfonylphenyl)-2-[4-(thian-2-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(-c3nccs3)c2=O)c(Cl)c1)C1CC1.C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(N(C)C5CCNCC5)cc4)nc3n(Cc3nccs3)c2=O)c(Cl)c1)C(C)C.COCCS(=O)(=O)c1ccc(-c2cc3cnc(Nc4ccc(CC5CCCN(C)C5)cc4)nc3n(CC3CCOCC3)c2=O)c(C)c1.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CCCCS5)cc4)nc3n(CC(F)(F)F)c2=O)c(S(C)(=O)=O)c1
• InChI: InChI=1S/C36H45N5O5S.C32H35ClN8O2S2.C30H27ClFN7O2S2.C28H27F3N4O3S2/c1-25-19-31(47(43,44)18-17-45-3)10-11-32(25)33-21-29-22-37-36(39-34(29)41(35(33)42)24-27-12-15-46-16-13-27)38-30-8-6-26(7-9-30)20-28-5-4-14-40(2)23-28;1-20(2)45(4,43)25-16-27(33)29(36-18-25)26-15-21-17-37-32(39-30(21)41(31(26)42)19-28-35-13-14-44-28)38-22-5-7-23(8-6-22)40(3)24-9-11-34-12-10-24;1-43(41,20-3-4-20)21-5-6-22(24(31)16-21)23-14-18-17-35-29(37-27(18)39(28(23)40)30-34-10-13-42-30)36-19-2-7-26(25(32)15-19)38-11-8-33-9-12-38;1-17-6-11-21(24(13-17)40(2,37)38)22-14-19-15-32-27(34-25(19)35(26(22)36)16-28(29,30)31)33-20-9-7-18(8-10-20)23-5-3-4-12-39-23/h6-11,19,21-22,27-28H,4-5,12-18,20,23-24H2,1-3H3,(H,37,38,39);5-8,13-18,20,24,34H,4,9-12,19H2,1-3H3,(H,37,38,39);2,5-7,10,13-17,20,33H,1,3-4,8-9,11-12H2,(H,35,36,37);6-11,13-15,23H,3-5,12,16H2,1-2H3,(H,32,33,34)
• InChIKey: RMOAMZLZWSIESK-UHFFFAOYSA-N
• XLogP: 22.19
• TPSA: 432.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 33
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2547.98
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-methylsulfonylphenyl)-2-[4-(thian-2-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-methylsulfonylphenyl)-2-[4-(thian-2-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (CID 160667947) is 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-methylsulfonylphenyl)-2-[4-(thian-2-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-methylsulfonylphenyl)-2-[4-(thian-2-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-methylsulfonylphenyl)-2-[4-(thian-2-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(-c3nccs3)c2=O)c(Cl)c1)C1CC1.C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(N(C)C5CCNCC5)cc4)nc3n(Cc3nccs3)c2=O)c(Cl)c1)C(C)C.COCCS(=O)(=O)c1ccc(-c2cc3cnc(Nc4ccc(CC5CCCN(C)C5)cc4)nc3n(CC3CCOCC3)c2=O)c(C)c1.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CCCCS5)cc4)nc3n(CC(F)(F)F)c2=O)c(S(C)(=O)=O)c1.

What is the InChIKey of 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-methylsulfonylphenyl)-2-[4-(thian-2-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RMOAMZLZWSIESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O5S.C32H35ClN8O2S2.C30H27ClFN7O2S2.C28H27F3N4O3S2/c1-25-19-31(47(43,44)18-17-45-3)10-11-32(25)33-21-29-22-37-36(39-34(29)41(35(33)42)24-27-12-15-46-16-13-27)38-30-8-6-26(7-9-30)20-28-5-4-14-40(2)23-28;1-20(2)45(4,43)25-16-27(33)29(36-18-25)26-15-21-17-37-32(39-30(21)41(31(26)42)19-28-35-13-14-44-28)38-22-5-7-23(8-6-22)40(3)24-9-11-34-12-10-24;1-43(41,20-3-4-20)21-5-6-22(24(31)16-21)23-14-18-17-35-29(37-27(18)39(28(23)40)30-34-10-13-42-30)36-19-2-7-26(25(32)15-19)38-11-8-33-9-12-38;1-17-6-11-21(24(13-17)40(2,37)38)22-14-19-15-32-27(34-25(19)35(26(22)36)16-28(29,30)31)33-20-9-7-18(8-10-20)23-5-3-4-12-39-23/h6-11,19,21-22,27-28H,4-5,12-18,20,23-24H2,1-3H3,(H,37,38,39);5-8,13-18,20,24,34H,4,9-12,19H2,1-3H3,(H,37,38,39);2,5-7,10,13-17,20,33H,1,3-4,8-9,11-12H2,(H,35,36,37);6-11,13-15,23H,3-5,12,16H2,1-2H3,(H,32,33,34).

What are the key properties of 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-methylsulfonylphenyl)-2-[4-(thian-2-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-methylsulfonylphenyl)-2-[4-(thian-2-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2547.98 g/mol, XLogP of 22.19, 33 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methoxyethylsulfonyl)-2-methylphenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-methylsulfonylphenyl)-2-[4-(thian-2-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160667947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).