6-(2-chloro-4-cyclohexylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-piperidin-2-yl-2-pyridinyl)-2-(4-piperidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-piperidin-4-ylphenyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

C134H145Cl2F6N27O7S2 — CID 161343726

About 6-(2-chloro-4-cyclohexylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-piperidin-2-yl-2-pyridinyl)-2-(4-piperidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-piperidin-4-ylphenyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-cyclohexylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-piperidin-2-yl-2-pyridinyl)-2-(4-piperidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-piperidin-4-ylphenyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 161343726) has the molecular formula C134H145Cl2F6N27O7S2 and a molecular weight of 2494.84 g/mol. Its IUPAC name is 6-(2-chloro-4-cyclohexylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-piperidin-2-yl-2-pyridinyl)-2-(4-piperidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-piperidin-4-ylphenyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-4-cyclohexylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-piperidin-2-yl-2-pyridinyl)-2-(4-piperidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-piperidin-4-ylphenyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 161343726
• Molecular Formula: C134H145Cl2F6N27O7S2
• Molecular Weight: 2494.84 g/mol
• Exact Mass: 2492.05
• IUPAC Name: 6-(2-chloro-4-cyclohexylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-piperidin-2-yl-2-pyridinyl)-2-(4-piperidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-piperidin-4-ylphenyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(OC6CCNCC6)cc5)nc4n(CC4CCOCC4)c3=O)c(C(F)(F)F)c2)C1.CN1CCN(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCCC6)cc5Cl)c(=O)n(-c5nccs5)c4n3)cc2)CC1.Cc1ccc(-c2cc3cnc(Nc4ccc(CC5CCN(C)C5)cc4)nc3n(CC(F)(F)F)c2=O)c(C2CCNCC2)c1.O=c1c(-c2ncc(C3CCCCN3)cc2Cl)cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n1Cc1nccs1
• InChI: InChI=1S/C36H41F3N6O3.C33H34ClN7OS.C33H37F3N6O.C32H33ClN8O2S/c1-44-15-10-25(22-44)24-2-7-30(32(19-24)36(37,38)39)31-18-26-20-41-35(43-33(26)45(34(31)46)21-23-11-16-47-17-12-23)42-27-3-5-28(6-4-27)48-29-8-13-40-14-9-29;1-39-14-16-40(17-15-39)26-10-8-25(9-11-26)37-32-36-21-24-19-28(31(42)41(30(24)38-32)33-35-13-18-43-33)27-12-7-23(20-29(27)34)22-5-3-2-4-6-22;1-21-3-8-27(28(15-21)24-9-12-37-13-10-24)29-17-25-18-38-32(40-30(25)42(31(29)43)20-33(34,35)36)39-26-6-4-22(5-7-26)16-23-11-14-41(2)19-23;33-26-15-20(27-5-1-2-11-35-27)16-37-29(26)25-14-21-17-38-32(40-30(21)41(31(25)42)19-28-36-12-13-44-28)39-22-6-8-23(9-7-22)43-24-4-3-10-34-18-24/h2-7,18-20,23,25,29,40H,8-17,21-22H2,1H3,(H,41,42,43);7-13,18-22H,2-6,14-17H2,1H3,(H,36,37,38);3-8,15,17-18,23-24,37H,9-14,16,19-20H2,1-2H3,(H,38,39,40);6-9,12-17,24,27,34-35H,1-5,10-11,18-19H2,(H,38,39,40)
• InChIKey: VNAFGMGPZYOTSC-UHFFFAOYSA-N
• XLogP: 25.03
• TPSA: 366.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2494.84
LogP ≤ 5	25.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-cyclohexylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-piperidin-2-yl-2-pyridinyl)-2-(4-piperidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-piperidin-4-ylphenyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-4-cyclohexylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-piperidin-2-yl-2-pyridinyl)-2-(4-piperidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-piperidin-4-ylphenyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (CID 161343726) is 6-(2-chloro-4-cyclohexylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-piperidin-2-yl-2-pyridinyl)-2-(4-piperidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-piperidin-4-ylphenyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-4-cyclohexylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-piperidin-2-yl-2-pyridinyl)-2-(4-piperidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-piperidin-4-ylphenyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-4-cyclohexylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-piperidin-2-yl-2-pyridinyl)-2-(4-piperidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-piperidin-4-ylphenyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is CN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(OC6CCNCC6)cc5)nc4n(CC4CCOCC4)c3=O)c(C(F)(F)F)c2)C1.CN1CCN(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCCC6)cc5Cl)c(=O)n(-c5nccs5)c4n3)cc2)CC1.Cc1ccc(-c2cc3cnc(Nc4ccc(CC5CCN(C)C5)cc4)nc3n(CC(F)(F)F)c2=O)c(C2CCNCC2)c1.O=c1c(-c2ncc(C3CCCCN3)cc2Cl)cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n1Cc1nccs1.

What is the InChIKey of 6-(2-chloro-4-cyclohexylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-piperidin-2-yl-2-pyridinyl)-2-(4-piperidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-piperidin-4-ylphenyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is VNAFGMGPZYOTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O3.C33H34ClN7OS.C33H37F3N6O.C32H33ClN8O2S/c1-44-15-10-25(22-44)24-2-7-30(32(19-24)36(37,38)39)31-18-26-20-41-35(43-33(26)45(34(31)46)21-23-11-16-47-17-12-23)42-27-3-5-28(6-4-27)48-29-8-13-40-14-9-29;1-39-14-16-40(17-15-39)26-10-8-25(9-11-26)37-32-36-21-24-19-28(31(42)41(30(24)38-32)33-35-13-18-43-33)27-12-7-23(20-29(27)34)22-5-3-2-4-6-22;1-21-3-8-27(28(15-21)24-9-12-37-13-10-24)29-17-25-18-38-32(40-30(25)42(31(29)43)20-33(34,35)36)39-26-6-4-22(5-7-26)16-23-11-14-41(2)19-23;33-26-15-20(27-5-1-2-11-35-27)16-37-29(26)25-14-21-17-38-32(40-30(21)41(31(25)42)19-28-36-12-13-44-28)39-22-6-8-23(9-7-22)43-24-4-3-10-34-18-24/h2-7,18-20,23,25,29,40H,8-17,21-22H2,1H3,(H,41,42,43);7-13,18-22H,2-6,14-17H2,1H3,(H,36,37,38);3-8,15,17-18,23-24,37H,9-14,16,19-20H2,1-2H3,(H,38,39,40);6-9,12-17,24,27,34-35H,1-5,10-11,18-19H2,(H,38,39,40).

What are the key properties of 6-(2-chloro-4-cyclohexylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-piperidin-2-yl-2-pyridinyl)-2-(4-piperidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-piperidin-4-ylphenyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-4-cyclohexylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-piperidin-2-yl-2-pyridinyl)-2-(4-piperidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-piperidin-4-ylphenyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2494.84 g/mol, XLogP of 25.03, 29 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-cyclohexylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-piperidin-2-yl-2-pyridinyl)-2-(4-piperidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-2-piperidin-4-ylphenyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161343726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).