8-[2-(dimethylamino)ethyl]-6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene(phenyl)-λ4-sulfanyl]phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

C131H142F7N25O10S5 — CID 159545829

About 8-[2-(dimethylamino)ethyl]-6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene(phenyl)-λ4-sulfanyl]phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

8-[2-(dimethylamino)ethyl]-6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene(phenyl)-λ4-sulfanyl]phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159545829) has the molecular formula C131H142F7N25O10S5 and a molecular weight of 2520.06 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethyl]-6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene(phenyl)-λ4-sulfanyl]phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[2-(dimethylamino)ethyl]-6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene(phenyl)-λ4-sulfanyl]phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159545829
• Molecular Formula: C131H142F7N25O10S5
• Molecular Weight: 2520.06 g/mol
• Exact Mass: 2517.99
• IUPAC Name: 8-[2-(dimethylamino)ethyl]-6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene(phenyl)-λ4-sulfanyl]phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(CCOC)c1ccc(C)c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(CCN(C)C)c2=O)c1.C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)c(F)c4)nc3n(C3CCOC3)c2=O)s1)C(C)C.C=S(c1ccccc1)c1ccc(-c2cc3cnc(Nc4ccc(C5=CCNCC5)cc4)nc3n(CC(F)(F)F)c2=O)c(C)c1.Cc1c(-c2cc3cnc(Nc4ccc(C5CCNC5)cc4)nc3n(-c3ccccc3)c2=O)cccc1S(=O)(=O)CCN(C)C
• InChI: InChI=1S/C34H30F3N5OS.C34H36N6O3S.C33H40F3N7O3S.C30H36FN7O3S2/c1-22-18-28(44(2)27-6-4-3-5-7-27)12-13-29(22)30-19-25-20-39-33(41-31(25)42(32(30)43)21-34(35,36)37)40-26-10-8-23(9-11-26)24-14-16-38-17-15-24;1-23-29(10-7-11-31(23)44(42,43)19-18-39(2)3)30-20-26-22-36-34(37-27-14-12-24(13-15-27)25-16-17-35-21-25)38-32(26)40(33(30)41)28-8-5-4-6-9-28;1-22-6-8-25(47(5,45)17-16-46-4)20-26(22)27-18-23-21-38-32(40-30(23)43(31(27)44)15-14-41(2)3)39-24-7-9-29(28(19-24)33(34,35)36)42-12-10-37-11-13-42;1-17(2)43(5,40)26-13-32-28(42-26)23-10-20-12-33-30(36-27(20)38(29(23)39)22-8-9-41-16-22)35-21-6-7-25(24(31)11-21)37-14-18(3)34-19(4)15-37/h3-14,18-20,38H,2,15-17,21H2,1H3,(H,39,40,41);4-15,20,22,25,35H,16-19,21H2,1-3H3,(H,36,37,38);6-9,18-21,37H,5,10-17H2,1-4H3,(H,38,39,40);6-7,10-13,17-19,22,34H,5,8-9,14-16H2,1-4H3,(H,33,35,36)/t;;;18-,19+,22?,43?
• InChIKey: MEUBMHLFCMUARE-LDSQELALSA-N
• XLogP: 21.13
• TPSA: 399.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 34
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2520.06
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

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 8-[2-(dimethylamino)ethyl]-6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene(phenyl)-λ4-sulfanyl]phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[2-(dimethylamino)ethyl]-6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene(phenyl)-λ4-sulfanyl]phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (CID 159545829) is 8-[2-(dimethylamino)ethyl]-6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene(phenyl)-λ4-sulfanyl]phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[2-(dimethylamino)ethyl]-6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene(phenyl)-λ4-sulfanyl]phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[2-(dimethylamino)ethyl]-6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene(phenyl)-λ4-sulfanyl]phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(CCOC)c1ccc(C)c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(CCN(C)C)c2=O)c1.C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)c(F)c4)nc3n(C3CCOC3)c2=O)s1)C(C)C.C=S(c1ccccc1)c1ccc(-c2cc3cnc(Nc4ccc(C5=CCNCC5)cc4)nc3n(CC(F)(F)F)c2=O)c(C)c1.Cc1c(-c2cc3cnc(Nc4ccc(C5CCNC5)cc4)nc3n(-c3ccccc3)c2=O)cccc1S(=O)(=O)CCN(C)C.

What is the InChIKey of 8-[2-(dimethylamino)ethyl]-6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene(phenyl)-λ4-sulfanyl]phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MEUBMHLFCMUARE-LDSQELALSA-N. The full InChI is InChI=1S/C34H30F3N5OS.C34H36N6O3S.C33H40F3N7O3S.C30H36FN7O3S2/c1-22-18-28(44(2)27-6-4-3-5-7-27)12-13-29(22)30-19-25-20-39-33(41-31(25)42(32(30)43)21-34(35,36)37)40-26-10-8-23(9-11-26)24-14-16-38-17-15-24;1-23-29(10-7-11-31(23)44(42,43)19-18-39(2)3)30-20-26-22-36-34(37-27-14-12-24(13-15-27)25-16-17-35-21-25)38-32(26)40(33(30)41)28-8-5-4-6-9-28;1-22-6-8-25(47(5,45)17-16-46-4)20-26(22)27-18-23-21-38-32(40-30(23)43(31(27)44)15-14-41(2)3)39-24-7-9-29(28(19-24)33(34,35)36)42-12-10-37-11-13-42;1-17(2)43(5,40)26-13-32-28(42-26)23-10-20-12-33-30(36-27(20)38(29(23)39)22-8-9-41-16-22)35-21-6-7-25(24(31)11-21)37-14-18(3)34-19(4)15-37/h3-14,18-20,38H,2,15-17,21H2,1H3,(H,39,40,41);4-15,20,22,25,35H,16-19,21H2,1-3H3,(H,36,37,38);6-9,18-21,37H,5,10-17H2,1-4H3,(H,38,39,40);6-7,10-13,17-19,22,34H,5,8-9,14-16H2,1-4H3,(H,33,35,36)/t;;;18-,19+,22?,43?.

What are the key properties of 8-[2-(dimethylamino)ethyl]-6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene(phenyl)-λ4-sulfanyl]phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

8-[2-(dimethylamino)ethyl]-6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene(phenyl)-λ4-sulfanyl]phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2520.06 g/mol, XLogP of 21.13, 34 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(dimethylamino)ethyl]-6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-[methylidene(phenyl)-λ4-sulfanyl]phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159545829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).