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;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-8-[(2-methylphenyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-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

C₁₃₄H₁₄₉ClF₅N₂₇O₁₄S₇ — CID 157159413

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;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-8-[(2-methylphenyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-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-[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;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-8-[(2-methylphenyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-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 (PubChem CID 157159413) has the molecular formula C₁₃₄H₁₄₉ClF₅N₂₇O₁₄S₇ and a molecular weight of 2716.75 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;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-8-[(2-methylphenyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-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.

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;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-8-[(2-methylphenyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-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
• PubChem CID: 157159413
• Molecular Formula: C₁₃₄H₁₄₉ClF₅N₂₇O₁₄S₇
• Molecular Weight: 2716.75 g/mol
• Exact Mass: 2713.94
• 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;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-8-[(2-methylphenyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-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
• 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.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CCCC5)cc4)nc3n(C3CCN(S(C)(=O)=O)CC3)c2=O)c(S(=O)(=O)C2CCN(C)CC2)c1.Cc1ccccc1Cn1c(=O)c(-c2c(C)nn(S(=O)(=O)C3CCOCC3)c2C)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21
• InChI: InChI=1S/C37H46N6O5S2.C36H39F3N8O4S.C33H36F2N8O3S3.C28H28ClN5O2S/c1-25-8-13-32(34(22-25)50(47,48)31-16-18-41(2)19-17-31)33-23-28-24-38-37(39-29-11-9-27(10-12-29)26-6-4-5-7-26)40-35(28)43(36(33)44)30-14-20-42(21-15-30)49(3,45)46;1-22-6-4-5-7-25(22)21-46-33-26(18-29(34(46)48)32-23(2)44-47(24(32)3)52(49,50)28-10-16-51-17-11-28)20-41-35(43-33)42-27-8-9-31(30(19-27)36(37,38)39)45-14-12-40-13-15-45;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/h8-13,22-24,26,30-31H,4-7,14-21H2,1-3H3,(H,38,39,40);4-9,18-20,28,40H,10-17,21H2,1-3H3,(H,41,42,43);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)/t;;20-,21+,48?
• InChIKey: AMERGJQYFFDZLZ-HUMUDGSRSA-N
• XLogP: 20.88
• TPSA: 485.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 32
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2716.75
LogP ≤ 5	20.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

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-(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;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-8-[(2-methylphenyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-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?

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;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-8-[(2-methylphenyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-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 (CID 157159413) 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;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-8-[(2-methylphenyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-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.

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;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-8-[(2-methylphenyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-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?

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;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-8-[(2-methylphenyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-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 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.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CCCC5)cc4)nc3n(C3CCN(S(C)(=O)=O)CC3)c2=O)c(S(=O)(=O)C2CCN(C)CC2)c1.Cc1ccccc1Cn1c(=O)c(-c2c(C)nn(S(=O)(=O)C3CCOCC3)c2C)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.

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;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-8-[(2-methylphenyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-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?

The InChIKey is AMERGJQYFFDZLZ-HUMUDGSRSA-N. The full InChI is InChI=1S/C37H46N6O5S2.C36H39F3N8O4S.C33H36F2N8O3S3.C28H28ClN5O2S/c1-25-8-13-32(34(22-25)50(47,48)31-16-18-41(2)19-17-31)33-23-28-24-38-37(39-29-11-9-27(10-12-29)26-6-4-5-7-26)40-35(28)43(36(33)44)30-14-20-42(21-15-30)49(3,45)46;1-22-6-4-5-7-25(22)21-46-33-26(18-29(34(46)48)32-23(2)44-47(24(32)3)52(49,50)28-10-16-51-17-11-28)20-41-35(43-33)42-27-8-9-31(30(19-27)36(37,38)39)45-14-12-40-13-15-45;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/h8-13,22-24,26,30-31H,4-7,14-21H2,1-3H3,(H,38,39,40);4-9,18-20,28,40H,10-17,21H2,1-3H3,(H,41,42,43);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)/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;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-8-[(2-methylphenyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-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-[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;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-8-[(2-methylphenyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-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 has a molecular weight of 2716.75 g/mol, XLogP of 20.88, 32 rotatable bonds, 7 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;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3,5-dimethyl-1-(oxan-4-ylsulfonyl)pyrazol-4-yl]-8-[(2-methylphenyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-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 is sourced from PubChem (CID 157159413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157159413 — identifiers, structure, computed properties (public domain)

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