6-[6-(1-acetylpiperidin-3-yl)-4-methyl-3-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(3H-pyrrol-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

C133H152ClF5N34O8S — CID 158696293

About 6-[6-(1-acetylpiperidin-3-yl)-4-methyl-3-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(3H-pyrrol-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-3-yl)-4-methyl-3-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(3H-pyrrol-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 158696293) has the molecular formula C133H152ClF5N34O8S and a molecular weight of 2517.42 g/mol. Its IUPAC name is 6-[6-(1-acetylpiperidin-3-yl)-4-methyl-3-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(3H-pyrrol-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-3-yl)-4-methyl-3-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(3H-pyrrol-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: 158696293
• Molecular Formula: C133H152ClF5N34O8S
• Molecular Weight: 2517.42 g/mol
• Exact Mass: 2515.19
• IUPAC Name: 6-[6-(1-acetylpiperidin-3-yl)-4-methyl-3-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(3H-pyrrol-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)N1CCCC(c2cc(C)c(-c3cc4cnc(Nc5ccc(C6CCCN(C)C6)cc5)nc4n(CCN(C)C)c3=O)cn2)C1.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(C2=NC=CC2)c1=O.O.O
• InChI: InChI=1S/C37H39FN8O2.C36H46N8O2.C31H35F4N9OS.C29H28ClN9O.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;1-24-18-33(28-9-7-15-43(23-28)25(2)45)37-21-32(24)31-19-29-20-38-36(40-34(29)44(35(31)46)17-16-41(3)4)39-30-12-10-26(11-13-30)27-8-6-14-42(5)22-27;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;1-17-22(16-33-26(35-17)18-4-5-18)21-13-19-15-34-29(37-27(19)39(28(21)40)25-3-2-8-32-25)36-20-6-7-24(23(30)14-20)38-11-9-31-10-12-38;;/h4-6,9-10,12-15,19-21,23,34,39H,7-8,11,16-18,22H2,1-3H3,(H,40,42,43);10-13,18-21,27-28H,6-9,14-17,22-23H2,1-5H3,(H,38,39,40);4-5,12-14,16,19-20,36H,6-11,15,17H2,1-3H3,(H,38,39,41);2,6-8,13-16,18,31H,3-5,9-12H2,1H3,(H,34,36,37);2*1H2
• InChIKey: HEXUXWQVABJYAS-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 488.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2517.42
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

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-3-yl)-4-methyl-3-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(3H-pyrrol-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-3-yl)-4-methyl-3-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(3H-pyrrol-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 158696293) is 6-[6-(1-acetylpiperidin-3-yl)-4-methyl-3-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(3H-pyrrol-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-3-yl)-4-methyl-3-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(3H-pyrrol-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-3-yl)-4-methyl-3-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(3H-pyrrol-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)N1CCCC(c2cc(C)c(-c3cc4cnc(Nc5ccc(C6CCCN(C)C6)cc5)nc4n(CCN(C)C)c3=O)cn2)C1.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(C2=NC=CC2)c1=O.O.O.

What is the InChIKey of 6-[6-(1-acetylpiperidin-3-yl)-4-methyl-3-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(3H-pyrrol-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 HEXUXWQVABJYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN8O2.C36H46N8O2.C31H35F4N9OS.C29H28ClN9O.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;1-24-18-33(28-9-7-15-43(23-28)25(2)45)37-21-32(24)31-19-29-20-38-36(40-34(29)44(35(31)46)17-16-41(3)4)39-30-12-10-26(11-13-30)27-8-6-14-42(5)22-27;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;1-17-22(16-33-26(35-17)18-4-5-18)21-13-19-15-34-29(37-27(19)39(28(21)40)25-3-2-8-32-25)36-20-6-7-24(23(30)14-20)38-11-9-31-10-12-38;;/h4-6,9-10,12-15,19-21,23,34,39H,7-8,11,16-18,22H2,1-3H3,(H,40,42,43);10-13,18-21,27-28H,6-9,14-17,22-23H2,1-5H3,(H,38,39,40);4-5,12-14,16,19-20,36H,6-11,15,17H2,1-3H3,(H,38,39,41);2,6-8,13-16,18,31H,3-5,9-12H2,1H3,(H,34,36,37);2*1H2.

What are the key properties of 6-[6-(1-acetylpiperidin-3-yl)-4-methyl-3-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(3H-pyrrol-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-3-yl)-4-methyl-3-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(3H-pyrrol-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 2517.42 g/mol, XLogP of 18.92, 26 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(1-acetylpiperidin-3-yl)-4-methyl-3-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(3H-pyrrol-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 158696293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).