6-bromo-8-[(2-cyclopentylsulfonylthiophen-3-yl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;methylidene-[7-oxo-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-propan-2-ylazanium;8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C115H135BrF3N26O11S7+ — CID 158742935

About 6-bromo-8-[(2-cyclopentylsulfonylthiophen-3-yl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;methylidene-[7-oxo-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-propan-2-ylazanium;8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-bromo-8-[(2-cyclopentylsulfonylthiophen-3-yl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;methylidene-[7-oxo-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-propan-2-ylazanium;8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158742935) has the molecular formula C115H135BrF3N26O11S7+ and a molecular weight of 2418.88 g/mol. Its IUPAC name is 6-bromo-8-[(2-cyclopentylsulfonylthiophen-3-yl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;methylidene-[7-oxo-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-propan-2-ylazanium;8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-bromo-8-[(2-cyclopentylsulfonylthiophen-3-yl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;methylidene-[7-oxo-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-propan-2-ylazanium;8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158742935
• Molecular Formula: C115H135BrF3N26O11S7+
• Molecular Weight: 2418.88 g/mol
• Exact Mass: 2415.80
• IUPAC Name: 6-bromo-8-[(2-cyclopentylsulfonylthiophen-3-yl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;methylidene-[7-oxo-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-propan-2-ylazanium;8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=[N+](c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2ccsc2S(=O)(=O)C(C)C)c1=O)C(C)C.CCC(CC)c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2nnn(C)c2S(C)=O)c1=O.CCN(CC)c1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2sccc2S(=O)CCOC)c1=O.O=c1c(Br)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1Cc1ccsc1S(=O)(=O)C1CCCC1
• InChI: InChI=1S/C30H36N6O3S2.C29H34N6O3S2.C28H30BrN5O3S2.C28H34F3N9O2S/c1-4-35(5-2)25-18-23-19-32-30(33-24-8-6-21(7-9-24)22-10-13-31-14-11-22)34-28(23)36(29(25)37)20-26-27(12-16-40-26)41(38)17-15-39-3;1-18(2)34(5)25-14-23-16-31-29(32-24-8-6-20(7-9-24)21-10-12-30-15-21)33-26(23)35(27(25)36)17-22-11-13-39-28(22)40(37,38)19(3)4;29-24-15-21-16-31-28(32-22-7-5-18(6-8-22)19-9-12-30-13-10-19)33-25(21)34(26(24)35)17-20-11-14-38-27(20)39(36,37)23-3-1-2-4-23;1-5-17(6-2)20-13-18-15-33-27(35-24(18)40(25(20)41)16-22-26(43(4)42)38(3)37-36-22)34-19-7-8-23(21(14-19)28(29,30)31)39-11-9-32-10-12-39/h6-10,12,16,18-19,31H,4-5,11,13-15,17,20H2,1-3H3,(H,32,33,34);6-9,11,13-14,16,18-19,21,30H,5,10,12,15,17H2,1-4H3;5-8,11,14-16,19,23,30H,1-4,9-10,12-13,17H2,(H,31,32,33);7-8,13-15,17,32H,5-6,9-12,16H2,1-4H3,(H,33,34,35)/p+1
• InChIKey: PKUUTOLAADJMQC-UHFFFAOYSA-O
• XLogP: 18.65
• TPSA: 439.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 37
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2418.88
LogP ≤ 5	18.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-[(2-cyclopentylsulfonylthiophen-3-yl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;methylidene-[7-oxo-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-propan-2-ylazanium;8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-bromo-8-[(2-cyclopentylsulfonylthiophen-3-yl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;methylidene-[7-oxo-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-propan-2-ylazanium;8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 158742935) is 6-bromo-8-[(2-cyclopentylsulfonylthiophen-3-yl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;methylidene-[7-oxo-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-propan-2-ylazanium;8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-bromo-8-[(2-cyclopentylsulfonylthiophen-3-yl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;methylidene-[7-oxo-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-propan-2-ylazanium;8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-bromo-8-[(2-cyclopentylsulfonylthiophen-3-yl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;methylidene-[7-oxo-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-propan-2-ylazanium;8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is C=[N+](c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2ccsc2S(=O)(=O)C(C)C)c1=O)C(C)C.CCC(CC)c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2nnn(C)c2S(C)=O)c1=O.CCN(CC)c1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2sccc2S(=O)CCOC)c1=O.O=c1c(Br)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1Cc1ccsc1S(=O)(=O)C1CCCC1.

What is the InChIKey of 6-bromo-8-[(2-cyclopentylsulfonylthiophen-3-yl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;methylidene-[7-oxo-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-propan-2-ylazanium;8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is PKUUTOLAADJMQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H36N6O3S2.C29H34N6O3S2.C28H30BrN5O3S2.C28H34F3N9O2S/c1-4-35(5-2)25-18-23-19-32-30(33-24-8-6-21(7-9-24)22-10-13-31-14-11-22)34-28(23)36(29(25)37)20-26-27(12-16-40-26)41(38)17-15-39-3;1-18(2)34(5)25-14-23-16-31-29(32-24-8-6-20(7-9-24)21-10-12-30-15-21)33-26(23)35(27(25)36)17-22-11-13-39-28(22)40(37,38)19(3)4;29-24-15-21-16-31-28(32-22-7-5-18(6-8-22)19-9-12-30-13-10-19)33-25(21)34(26(24)35)17-20-11-14-38-27(20)39(36,37)23-3-1-2-4-23;1-5-17(6-2)20-13-18-15-33-27(35-24(18)40(25(20)41)16-22-26(43(4)42)38(3)37-36-22)34-19-7-8-23(21(14-19)28(29,30)31)39-11-9-32-10-12-39/h6-10,12,16,18-19,31H,4-5,11,13-15,17,20H2,1-3H3,(H,32,33,34);6-9,11,13-14,16,18-19,21,30H,5,10,12,15,17H2,1-4H3;5-8,11,14-16,19,23,30H,1-4,9-10,12-13,17H2,(H,31,32,33);7-8,13-15,17,32H,5-6,9-12,16H2,1-4H3,(H,33,34,35)/p+1.

What are the key properties of 6-bromo-8-[(2-cyclopentylsulfonylthiophen-3-yl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;methylidene-[7-oxo-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-propan-2-ylazanium;8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-bromo-8-[(2-cyclopentylsulfonylthiophen-3-yl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;methylidene-[7-oxo-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-propan-2-ylazanium;8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2418.88 g/mol, XLogP of 18.65, 37 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-8-[(2-cyclopentylsulfonylthiophen-3-yl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;methylidene-[7-oxo-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-propan-2-ylazanium;8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158742935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).