6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-λ4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide

C148H173Cl3F4N34O12S6 — CID 158862592

About 6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-λ4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide

6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-λ4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide (PubChem CID 158862592) has the molecular formula C148H173Cl3F4N34O12S6 and a molecular weight of 2994.99 g/mol. Its IUPAC name is 6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-λ4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: 6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-λ4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide
• PubChem CID: 158862592
• Molecular Formula: C148H173Cl3F4N34O12S6
• Molecular Weight: 2994.99 g/mol
• Exact Mass: 2991.13
• IUPAC Name: 6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-λ4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide
• SMILES: C=S(CC)c1ccc(-c2cc3cnc(Nc4ccc(CC5CCCNC5)cc4)nc3n(CCN(C)C)c2=O)c(F)c1.CCn1c(=O)c(-c2ccc(S(C)=O)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc([S@](C)=O)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc([S@](C)=O)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.CN1CCC(S(=O)(=O)c2cn(C)c(-c3cc4cnc(Nc5ccc(N6CCNCC6)cc5)nc4n(CCN(C)S(C)(=O)=O)c3=O)n2)CC1
• InChI: InChI=1S/C32H39FN6OS.C31H42N10O5S2.2C29H33ClN6O2S.C27H26ClF3N6O2S/c1-5-41(4)26-12-13-27(29(33)19-26)28-18-24-21-35-32(37-30(24)39(31(28)40)16-15-38(2)3)36-25-10-8-22(9-11-25)17-23-7-6-14-34-20-23;1-37-13-9-25(10-14-37)48(45,46)27-21-38(2)29(35-27)26-19-22-20-33-31(34-23-5-7-24(8-6-23)40-15-11-32-12-16-40)36-28(22)41(30(26)42)18-17-39(3)47(4,43)44;2*1-5-36-27-20(16-25(28(36)37)24-11-10-23(39(4)38)17-26(24)30)18-31-29(33-27)32-21-6-8-22(9-7-21)35-14-12-34(13-15-35)19(2)3;1-3-37-24-16(12-20(25(37)38)19-6-5-18(40(2)39)14-22(19)28)15-33-26(35-24)34-17-4-7-23(21(13-17)27(29,30)31)36-10-8-32-9-11-36/h8-13,18-19,21,23,34H,4-7,14-17,20H2,1-3H3,(H,35,36,37);5-8,19-21,25,32H,9-18H2,1-4H3,(H,33,34,36);2*6-11,16-19H,5,12-15H2,1-4H3,(H,31,32,33);4-7,12-15,32H,3,8-11H2,1-2H3,(H,33,34,35)/t;;39-;;40-/m..0.0/s1
• InChIKey: JAVGXJLVQIUEFR-BRFBFYRISA-N
• XLogP: 21.96
• TPSA: 501.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 45
• Rotatable Bonds: 40
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2994.99
LogP ≤ 5	21.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-λ4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide?

The IUPAC name of 6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-λ4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide (CID 158862592) is 6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-λ4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide.

What is the SMILES notation for 6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-λ4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide?

The canonical SMILES for 6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-λ4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide is C=S(CC)c1ccc(-c2cc3cnc(Nc4ccc(CC5CCCNC5)cc4)nc3n(CCN(C)C)c2=O)c(F)c1.CCn1c(=O)c(-c2ccc(S(C)=O)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc([S@](C)=O)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc([S@](C)=O)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.CN1CCC(S(=O)(=O)c2cn(C)c(-c3cc4cnc(Nc5ccc(N6CCNCC6)cc5)nc4n(CCN(C)S(C)(=O)=O)c3=O)n2)CC1.

What is the InChIKey of 6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-λ4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide?

The InChIKey is JAVGXJLVQIUEFR-BRFBFYRISA-N. The full InChI is InChI=1S/C32H39FN6OS.C31H42N10O5S2.2C29H33ClN6O2S.C27H26ClF3N6O2S/c1-5-41(4)26-12-13-27(29(33)19-26)28-18-24-21-35-32(37-30(24)39(31(28)40)16-15-38(2)3)36-25-10-8-22(9-11-25)17-23-7-6-14-34-20-23;1-37-13-9-25(10-14-37)48(45,46)27-21-38(2)29(35-27)26-19-22-20-33-31(34-23-5-7-24(8-6-23)40-15-11-32-12-16-40)36-28(22)41(30(26)42)18-17-39(3)47(4,43)44;2*1-5-36-27-20(16-25(28(36)37)24-11-10-23(39(4)38)17-26(24)30)18-31-29(33-27)32-21-6-8-22(9-7-21)35-14-12-34(13-15-35)19(2)3;1-3-37-24-16(12-20(25(37)38)19-6-5-18(40(2)39)14-22(19)28)15-33-26(35-24)34-17-4-7-23(21(13-17)27(29,30)31)36-10-8-32-9-11-36/h8-13,18-19,21,23,34H,4-7,14-17,20H2,1-3H3,(H,35,36,37);5-8,19-21,25,32H,9-18H2,1-4H3,(H,33,34,36);2*6-11,16-19H,5,12-15H2,1-4H3,(H,31,32,33);4-7,12-15,32H,3,8-11H2,1-2H3,(H,33,34,35)/t;;39-;;40-/m..0.0/s1.

What are the key properties of 6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-λ4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide?

6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-λ4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide has a molecular weight of 2994.99 g/mol, XLogP of 21.96, 40 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-λ4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 158862592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).