6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2,6-dichloro-4-(1-methylpiperidin-3-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C₁₃₁H₁₄₂Cl₄F₃N₂₇O₇S₃ — CID 159985559

About 6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2,6-dichloro-4-(1-methylpiperidin-3-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2,6-dichloro-4-(1-methylpiperidin-3-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 159985559) has the molecular formula C₁₃₁H₁₄₂Cl₄F₃N₂₇O₇S₃ and a molecular weight of 2501.77 g/mol. Its IUPAC name is 6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2,6-dichloro-4-(1-methylpiperidin-3-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2,6-dichloro-4-(1-methylpiperidin-3-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159985559
• Molecular Formula: C₁₃₁H₁₄₂Cl₄F₃N₂₇O₇S₃
• Molecular Weight: 2501.77 g/mol
• Exact Mass: 2497.95
• IUPAC Name: 6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2,6-dichloro-4-(1-methylpiperidin-3-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ncc(C3CCOCC3)cc2Cl)cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc21.CN1CCCC(c2ccc(Nc3ncc4cc(-c5ccc(-c6nncs6)cc5Cl)c(=O)n(C5CCN(S(C)(=O)=O)CC5)c4n3)cc2)C1.Cc1cc(Nc2ncc3cc(-c4c(Cl)cc(C5CCCN(C)C5)cc4Cl)c(=O)n(CC4CC4)c3n2)ccc1N1CCNCC1.Cc1ccc(-c2ccc(-c3cc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc4n(C(C)C)c3=O)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C34H39Cl2N7O.C33H35ClN8O3S2.C33H33F3N6OS.C31H35ClN6O2/c1-21-14-26(7-8-30(21)42-12-9-37-10-13-42)39-34-38-18-25-15-27(33(44)43(32(25)40-34)19-22-5-6-22)31-28(35)16-24(17-29(31)36)23-4-3-11-41(2)20-23;1-40-13-3-4-23(19-40)21-5-8-25(9-6-21)37-33-35-18-24-16-28(27-10-7-22(17-29(27)34)31-39-36-20-46-31)32(43)42(30(24)38-33)26-11-14-41(15-12-26)47(2,44)45;1-20(2)42-30-23(19-37-32(39-30)38-24-7-9-25(10-8-24)41-15-13-40(4)14-16-41)17-27(31(42)43)26-11-6-22(18-28(26)33(34,35)36)29-12-5-21(3)44-29;1-3-38-29-24(16-26(30(38)39)28-27(32)17-23(18-33-28)22-10-14-40-15-11-22)19-34-31(36-29)35-25-6-4-20(5-7-25)21-8-12-37(2)13-9-21/h7-8,14-18,22-23,37H,3-6,9-13,19-20H2,1-2H3,(H,38,39,40);5-10,16-18,20,23,26H,3-4,11-15,19H2,1-2H3,(H,35,37,38);5-12,17-20H,13-16H2,1-4H3,(H,37,38,39);4-7,16-19,21-22H,3,8-15H2,1-2H3,(H,34,35,36)
• InChIKey: OGHCLIKBXBFHTP-UHFFFAOYSA-N
• XLogP: 25.79
• TPSA: 355.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 26
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2501.77
LogP ≤ 5	25.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

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-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2,6-dichloro-4-(1-methylpiperidin-3-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2,6-dichloro-4-(1-methylpiperidin-3-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 159985559) is 6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2,6-dichloro-4-(1-methylpiperidin-3-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2,6-dichloro-4-(1-methylpiperidin-3-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2,6-dichloro-4-(1-methylpiperidin-3-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ncc(C3CCOCC3)cc2Cl)cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc21.CN1CCCC(c2ccc(Nc3ncc4cc(-c5ccc(-c6nncs6)cc5Cl)c(=O)n(C5CCN(S(C)(=O)=O)CC5)c4n3)cc2)C1.Cc1cc(Nc2ncc3cc(-c4c(Cl)cc(C5CCCN(C)C5)cc4Cl)c(=O)n(CC4CC4)c3n2)ccc1N1CCNCC1.Cc1ccc(-c2ccc(-c3cc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc4n(C(C)C)c3=O)c(C(F)(F)F)c2)s1.

What is the InChIKey of 6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2,6-dichloro-4-(1-methylpiperidin-3-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is OGHCLIKBXBFHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2N7O.C33H35ClN8O3S2.C33H33F3N6OS.C31H35ClN6O2/c1-21-14-26(7-8-30(21)42-12-9-37-10-13-42)39-34-38-18-25-15-27(33(44)43(32(25)40-34)19-22-5-6-22)31-28(35)16-24(17-29(31)36)23-4-3-11-41(2)20-23;1-40-13-3-4-23(19-40)21-5-8-25(9-6-21)37-33-35-18-24-16-28(27-10-7-22(17-29(27)34)31-39-36-20-46-31)32(43)42(30(24)38-33)26-11-14-41(15-12-26)47(2,44)45;1-20(2)42-30-23(19-37-32(39-30)38-24-7-9-25(10-8-24)41-15-13-40(4)14-16-41)17-27(31(42)43)26-11-6-22(18-28(26)33(34,35)36)29-12-5-21(3)44-29;1-3-38-29-24(16-26(30(38)39)28-27(32)17-23(18-33-28)22-10-14-40-15-11-22)19-34-31(36-29)35-25-6-4-20(5-7-25)21-8-12-37(2)13-9-21/h7-8,14-18,22-23,37H,3-6,9-13,19-20H2,1-2H3,(H,38,39,40);5-10,16-18,20,23,26H,3-4,11-15,19H2,1-2H3,(H,35,37,38);5-12,17-20H,13-16H2,1-4H3,(H,37,38,39);4-7,16-19,21-22H,3,8-15H2,1-2H3,(H,34,35,36).

What are the key properties of 6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2,6-dichloro-4-(1-methylpiperidin-3-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2,6-dichloro-4-(1-methylpiperidin-3-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2501.77 g/mol, XLogP of 25.79, 26 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2,6-dichloro-4-(1-methylpiperidin-3-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159985559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159985559 — identifiers, structure, computed properties (public domain)

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