6-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-[methylidene(1,3-thiazol-5-yl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfinylphenyl]-8-(1-methylsulfanylpiperidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;trihydrate

C133H151ClF8N28O14S7 — CID 160804988

About 6-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-[methylidene(1,3-thiazol-5-yl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfinylphenyl]-8-(1-methylsulfanylpiperidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;trihydrate

6-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-[methylidene(1,3-thiazol-5-yl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfinylphenyl]-8-(1-methylsulfanylpiperidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;trihydrate (PubChem CID 160804988) has the molecular formula C133H151ClF8N28O14S7 and a molecular weight of 2777.76 g/mol. Its IUPAC name is 6-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-[methylidene(1,3-thiazol-5-yl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfinylphenyl]-8-(1-methylsulfanylpiperidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;trihydrate.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-[methylidene(1,3-thiazol-5-yl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfinylphenyl]-8-(1-methylsulfanylpiperidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;trihydrate
• PubChem CID: 160804988
• Molecular Formula: C133H151ClF8N28O14S7
• Molecular Weight: 2777.76 g/mol
• Exact Mass: 2774.96
• IUPAC Name: 6-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-[methylidene(1,3-thiazol-5-yl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfinylphenyl]-8-(1-methylsulfanylpiperidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;trihydrate
• SMILES: C=S(C)(=O)c1ccc(-c2cc3cnc(Nc4ccc(C5=CCNCC5)cc4)nc3n(CC)c2=O)c(Cl)c1.C=S(c1ccc(-c2cc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)c(F)c4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(F)c1)c1cncs1.CSN1CCC(n2c(=O)c(-c3ccc(C)cc3S(=O)C3CCN(C)CC3)cc3cnc(Nc4ccc(C5CCNC5)cc4)nc32)CC1.Cc1nn(S(=O)(=O)C2CCOCC2)c(C)c1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.O.O.O
• InChI: InChI=1S/C36H36F6N8O4S.C36H45N7O2S2.C33H36F2N8O3S3.C28H28ClN5O2S.3H2O/c1-21-31(22(2)50(47-21)55(52,53)26-9-15-54-16-10-26)27-17-24-19-44-34(45-25-7-8-30(29(18-25)36(40,41)42)48-13-11-43-12-14-48)46-32(24)49(33(27)51)20-23-5-3-4-6-28(23)35(37,38)39;1-24-4-9-31(33(20-24)47(45)30-13-16-41(2)17-14-30)32-21-27-23-38-36(39-28-7-5-25(6-8-28)26-10-15-37-22-26)40-34(27)43(35(32)44)29-11-18-42(46-3)19-12-29;1-20-17-42(18-21(2)38-20)29-9-6-23(13-28(29)35)39-33-37-15-22-12-26(32(44)43(31(22)40-33)11-10-41(3)49(5,45)46)25-8-7-24(14-27(25)34)48(4)30-16-36-19-47-30;1-4-34-26-20(15-24(27(34)35)23-10-9-22(16-25(23)29)37(2,3)36)17-31-28(33-26)32-21-7-5-18(6-8-21)19-11-13-30-14-12-19;;;/h3-8,17-19,26,43H,9-16,20H2,1-2H3,(H,44,45,46);4-9,20-21,23,26,29-30,37H,10-19,22H2,1-3H3,(H,38,39,40);6-9,12-16,19-21,38H,4,10-11,17-18H2,1-3,5H3,(H,37,39,40);5-11,15-17,30H,2,4,12-14H2,1,3H3,(H,31,32,33);3*1H2/t;;20-,21+,48?
• InChIKey: QFBFRWYLSNAHSR-GMGRMETGSA-N
• XLogP: 19.19
• TPSA: 540.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 32
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2777.76
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-[methylidene(1,3-thiazol-5-yl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfinylphenyl]-8-(1-methylsulfanylpiperidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;trihydrate?

The IUPAC name of 6-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-[methylidene(1,3-thiazol-5-yl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfinylphenyl]-8-(1-methylsulfanylpiperidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;trihydrate (CID 160804988) is 6-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-[methylidene(1,3-thiazol-5-yl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfinylphenyl]-8-(1-methylsulfanylpiperidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;trihydrate.

What is the SMILES notation for 6-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-[methylidene(1,3-thiazol-5-yl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfinylphenyl]-8-(1-methylsulfanylpiperidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;trihydrate?

The canonical SMILES for 6-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-[methylidene(1,3-thiazol-5-yl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfinylphenyl]-8-(1-methylsulfanylpiperidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;trihydrate is C=S(C)(=O)c1ccc(-c2cc3cnc(Nc4ccc(C5=CCNCC5)cc4)nc3n(CC)c2=O)c(Cl)c1.C=S(c1ccc(-c2cc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)c(F)c4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(F)c1)c1cncs1.CSN1CCC(n2c(=O)c(-c3ccc(C)cc3S(=O)C3CCN(C)CC3)cc3cnc(Nc4ccc(C5CCNC5)cc4)nc32)CC1.Cc1nn(S(=O)(=O)C2CCOCC2)c(C)c1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.O.O.O.

What is the InChIKey of 6-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-[methylidene(1,3-thiazol-5-yl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfinylphenyl]-8-(1-methylsulfanylpiperidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;trihydrate?

The InChIKey is QFBFRWYLSNAHSR-GMGRMETGSA-N. The full InChI is InChI=1S/C36H36F6N8O4S.C36H45N7O2S2.C33H36F2N8O3S3.C28H28ClN5O2S.3H2O/c1-21-31(22(2)50(47-21)55(52,53)26-9-15-54-16-10-26)27-17-24-19-44-34(45-25-7-8-30(29(18-25)36(40,41)42)48-13-11-43-12-14-48)46-32(24)49(33(27)51)20-23-5-3-4-6-28(23)35(37,38)39;1-24-4-9-31(33(20-24)47(45)30-13-16-41(2)17-14-30)32-21-27-23-38-36(39-28-7-5-25(6-8-28)26-10-15-37-22-26)40-34(27)43(35(32)44)29-11-18-42(46-3)19-12-29;1-20-17-42(18-21(2)38-20)29-9-6-23(13-28(29)35)39-33-37-15-22-12-26(32(44)43(31(22)40-33)11-10-41(3)49(5,45)46)25-8-7-24(14-27(25)34)48(4)30-16-36-19-47-30;1-4-34-26-20(15-24(27(34)35)23-10-9-22(16-25(23)29)37(2,3)36)17-31-28(33-26)32-21-7-5-18(6-8-21)19-11-13-30-14-12-19;;;/h3-8,17-19,26,43H,9-16,20H2,1-2H3,(H,44,45,46);4-9,20-21,23,26,29-30,37H,10-19,22H2,1-3H3,(H,38,39,40);6-9,12-16,19-21,38H,4,10-11,17-18H2,1-3,5H3,(H,37,39,40);5-11,15-17,30H,2,4,12-14H2,1,3H3,(H,31,32,33);3*1H2/t;;20-,21+,48?;;;;.

What are the key properties of 6-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-[methylidene(1,3-thiazol-5-yl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfinylphenyl]-8-(1-methylsulfanylpiperidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;trihydrate?

6-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-[methylidene(1,3-thiazol-5-yl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfinylphenyl]-8-(1-methylsulfanylpiperidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;trihydrate has a molecular weight of 2777.76 g/mol, XLogP of 19.19, 32 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-[methylidene(1,3-thiazol-5-yl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfinylphenyl]-8-(1-methylsulfanylpiperidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;trihydrate is sourced from PubChem (CID 160804988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).