6-[6-(1-acetylpiperidin-2-yl)-2-methyl-3-pyridinyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-phenylpyrido[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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;dihydrate

C130H134ClF6N33O8S3 — CID 159121526

About 6-[6-(1-acetylpiperidin-2-yl)-2-methyl-3-pyridinyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-phenylpyrido[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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;dihydrate

6-[6-(1-acetylpiperidin-2-yl)-2-methyl-3-pyridinyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-phenylpyrido[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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;dihydrate (PubChem CID 159121526) has the molecular formula C130H134ClF6N33O8S3 and a molecular weight of 2532.37 g/mol. Its IUPAC name is 6-[6-(1-acetylpiperidin-2-yl)-2-methyl-3-pyridinyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-phenylpyrido[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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;dihydrate.

Molecular Properties

• Compound Name: 6-[6-(1-acetylpiperidin-2-yl)-2-methyl-3-pyridinyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-phenylpyrido[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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;dihydrate
• PubChem CID: 159121526
• Molecular Formula: C130H134ClF6N33O8S3
• Molecular Weight: 2532.37 g/mol
• Exact Mass: 2529.98
• IUPAC Name: 6-[6-(1-acetylpiperidin-2-yl)-2-methyl-3-pyridinyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-phenylpyrido[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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;dihydrate
• SMILES: CC(=O)N1CCCCC1c1ccc(-c2cc3cnc(Nc4ccc(N5CCNC(C)C5)c(F)c4)nc3n(-c3ccccc3)c2=O)c(C)n1.CSN1CCC(c2ncc(C)c(-c3cc4cnc(Nc5ccc(N6CCNCC6C)c(F)c5)nc4n(CC(F)(F)F)c3=O)n2)CC1.Cc1nc(C2CC2)ncc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(-c2nccs2)c1=O.O.O.O=c1c(-c2ccc(-c3ccoc3)cc2F)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1Cc1nccs1
• InChI: InChI=1S/C37H39FN8O2.C34H30FN7O2S.C31H35F4N9OS.C28H26ClN9OS.2H2O/c1-23-22-44(18-16-39-23)33-15-12-27(20-31(33)38)42-37-40-21-26-19-30(36(48)46(35(26)43-37)28-9-5-4-6-10-28)29-13-14-32(41-24(29)2)34-11-7-8-17-45(34)25(3)47;35-30-17-22(23-9-14-44-21-23)3-8-28(30)29-16-24-18-37-34(39-32(24)42(33(29)43)20-31-36-10-15-45-31)38-25-4-6-26(7-5-25)41-13-12-40-11-1-2-27(40)19-41;1-18-14-37-27(20-6-9-42(46-3)10-7-20)40-26(18)23-12-21-16-38-30(41-28(21)44(29(23)45)17-31(33,34)35)39-22-4-5-25(24(32)13-22)43-11-8-36-15-19(43)2;1-16-21(15-32-24(34-16)17-2-3-17)20-12-18-14-33-27(36-25(18)38(26(20)39)28-31-8-11-40-28)35-19-4-5-23(22(29)13-19)37-9-6-30-7-10-37;;/h4-6,9-10,12-15,19-21,23,34,39H,7-8,11,16-18,22H2,1-3H3,(H,40,42,43);3-10,14-18,21,27H,1-2,11-13,19-20H2,(H,37,38,39);4-5,12-14,16,19-20,36H,6-11,15,17H2,1-3H3,(H,38,39,41);4-5,8,11-15,17,30H,2-3,6-7,9-10H2,1H3,(H,33,35,36);2*1H2
• InChIKey: MXFJOSHHLFFMQA-UHFFFAOYSA-N
• XLogP: 20.59
• TPSA: 481.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 26
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2532.37
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-(1-acetylpiperidin-2-yl)-2-methyl-3-pyridinyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-phenylpyrido[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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;dihydrate?

The IUPAC name of 6-[6-(1-acetylpiperidin-2-yl)-2-methyl-3-pyridinyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-phenylpyrido[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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;dihydrate (CID 159121526) is 6-[6-(1-acetylpiperidin-2-yl)-2-methyl-3-pyridinyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-phenylpyrido[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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;dihydrate.

What is the SMILES notation for 6-[6-(1-acetylpiperidin-2-yl)-2-methyl-3-pyridinyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-phenylpyrido[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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;dihydrate?

The canonical SMILES for 6-[6-(1-acetylpiperidin-2-yl)-2-methyl-3-pyridinyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-phenylpyrido[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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;dihydrate is CC(=O)N1CCCCC1c1ccc(-c2cc3cnc(Nc4ccc(N5CCNC(C)C5)c(F)c4)nc3n(-c3ccccc3)c2=O)c(C)n1.CSN1CCC(c2ncc(C)c(-c3cc4cnc(Nc5ccc(N6CCNCC6C)c(F)c5)nc4n(CC(F)(F)F)c3=O)n2)CC1.Cc1nc(C2CC2)ncc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(-c2nccs2)c1=O.O.O.O=c1c(-c2ccc(-c3ccoc3)cc2F)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1Cc1nccs1.

What is the InChIKey of 6-[6-(1-acetylpiperidin-2-yl)-2-methyl-3-pyridinyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-phenylpyrido[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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;dihydrate?

The InChIKey is MXFJOSHHLFFMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN8O2.C34H30FN7O2S.C31H35F4N9OS.C28H26ClN9OS.2H2O/c1-23-22-44(18-16-39-23)33-15-12-27(20-31(33)38)42-37-40-21-26-19-30(36(48)46(35(26)43-37)28-9-5-4-6-10-28)29-13-14-32(41-24(29)2)34-11-7-8-17-45(34)25(3)47;35-30-17-22(23-9-14-44-21-23)3-8-28(30)29-16-24-18-37-34(39-32(24)42(33(29)43)20-31-36-10-15-45-31)38-25-4-6-26(7-5-25)41-13-12-40-11-1-2-27(40)19-41;1-18-14-37-27(20-6-9-42(46-3)10-7-20)40-26(18)23-12-21-16-38-30(41-28(21)44(29(23)45)17-31(33,34)35)39-22-4-5-25(24(32)13-22)43-11-8-36-15-19(43)2;1-16-21(15-32-24(34-16)17-2-3-17)20-12-18-14-33-27(36-25(18)38(26(20)39)28-31-8-11-40-28)35-19-4-5-23(22(29)13-19)37-9-6-30-7-10-37;;/h4-6,9-10,12-15,19-21,23,34,39H,7-8,11,16-18,22H2,1-3H3,(H,40,42,43);3-10,14-18,21,27H,1-2,11-13,19-20H2,(H,37,38,39);4-5,12-14,16,19-20,36H,6-11,15,17H2,1-3H3,(H,38,39,41);4-5,8,11-15,17,30H,2-3,6-7,9-10H2,1H3,(H,33,35,36);2*1H2.

What are the key properties of 6-[6-(1-acetylpiperidin-2-yl)-2-methyl-3-pyridinyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-phenylpyrido[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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;dihydrate?

6-[6-(1-acetylpiperidin-2-yl)-2-methyl-3-pyridinyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-phenylpyrido[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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;dihydrate has a molecular weight of 2532.37 g/mol, XLogP of 20.59, 26 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(1-acetylpiperidin-2-yl)-2-methyl-3-pyridinyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-phenylpyrido[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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;dihydrate is sourced from PubChem (CID 159121526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).