6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

C101H103Cl2F6N21O3S — CID 161317259

About 6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 161317259) has the molecular formula C101H103Cl2F6N21O3S and a molecular weight of 1876.04 g/mol. Its IUPAC name is 6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 161317259
• Molecular Formula: C101H103Cl2F6N21O3S
• Molecular Weight: 1876.04 g/mol
• Exact Mass: 1873.76
• IUPAC Name: 6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(C)N1CCC(c2ccc(-c3cc4cnc(Nc5ccc(N6CCNCC6)cc5)nc4n(-c4nccs4)c3=O)c(C(F)(F)F)c2)C1.CN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(C6CCN(C)C6)cc5)nc4n(-c4ccccc4)c3=O)c(Cl)c2)CC1.CN1CCCCC1c1cnc(-c2cc3cnc(Nc4ccc(C5CCCNC5)cc4)nc3n(CC(F)(F)F)c2=O)c(Cl)c1
• InChI: InChI=1S/C36H37ClN6O.C34H33F3N8OS.C31H33ClF3N7O/c1-41-17-14-25(15-18-41)26-10-13-31(33(37)21-26)32-20-28-22-38-36(40-34(28)43(35(32)44)30-6-4-3-5-7-30)39-29-11-8-24(9-12-29)27-16-19-42(2)23-27;1-21(2)44-13-9-23(20-44)22-3-8-27(29(18-22)34(35,36)37)28-17-24-19-40-32(42-30(24)45(31(28)46)33-39-12-16-47-33)41-25-4-6-26(7-5-25)43-14-10-38-11-15-43;1-41-12-3-2-6-26(41)21-14-25(32)27(37-16-21)24-13-22-17-38-30(40-28(22)42(29(24)43)18-31(33,34)35)39-23-9-7-19(8-10-23)20-5-4-11-36-15-20/h3-13,20-22,25,27H,14-19,23H2,1-2H3,(H,38,39,40);3-8,12,16-19,23,38H,1,9-11,13-15,20H2,2H3,(H,40,41,42);7-10,13-14,16-17,20,26,36H,2-6,11-12,15,18H2,1H3,(H,38,39,40)
• InChIKey: VJQXBLFHHZSLND-UHFFFAOYSA-N
• XLogP: 19.91
• TPSA: 245.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1876.04
LogP ≤ 5	19.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

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-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 161317259) is 6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is C=C(C)N1CCC(c2ccc(-c3cc4cnc(Nc5ccc(N6CCNCC6)cc5)nc4n(-c4nccs4)c3=O)c(C(F)(F)F)c2)C1.CN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(C6CCN(C)C6)cc5)nc4n(-c4ccccc4)c3=O)c(Cl)c2)CC1.CN1CCCCC1c1cnc(-c2cc3cnc(Nc4ccc(C5CCCNC5)cc4)nc3n(CC(F)(F)F)c2=O)c(Cl)c1.

What is the InChIKey of 6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is VJQXBLFHHZSLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN6O.C34H33F3N8OS.C31H33ClF3N7O/c1-41-17-14-25(15-18-41)26-10-13-31(33(37)21-26)32-20-28-22-38-36(40-34(28)43(35(32)44)30-6-4-3-5-7-30)39-29-11-8-24(9-12-29)27-16-19-42(2)23-27;1-21(2)44-13-9-23(20-44)22-3-8-27(29(18-22)34(35,36)37)28-17-24-19-40-32(42-30(24)45(31(28)46)33-39-12-16-47-33)41-25-4-6-26(7-5-25)43-14-10-38-11-15-43;1-41-12-3-2-6-26(41)21-14-25(32)27(37-16-21)24-13-22-17-38-30(40-28(22)42(29(24)43)18-31(33,34)35)39-23-9-7-19(8-10-23)20-5-4-11-36-15-20/h3-13,20-22,25,27H,14-19,23H2,1-2H3,(H,38,39,40);3-8,12,16-19,23,38H,1,9-11,13-15,20H2,2H3,(H,40,41,42);7-10,13-14,16-17,20,26,36H,2-6,11-12,15,18H2,1H3,(H,38,39,40).

What are the key properties of 6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1876.04 g/mol, XLogP of 19.91, 19 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161317259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).