6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-3-methylsulfonylphenyl)-2-(4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C125H138F4N24O14S5 — CID 158432869

About 6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-3-methylsulfonylphenyl)-2-(4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-3-methylsulfonylphenyl)-2-(4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158432869) has the molecular formula C125H138F4N24O14S5 and a molecular weight of 2436.96 g/mol. Its IUPAC name is 6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-3-methylsulfonylphenyl)-2-(4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-3-methylsulfonylphenyl)-2-(4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158432869
• Molecular Formula: C125H138F4N24O14S5
• Molecular Weight: 2436.96 g/mol
• Exact Mass: 2434.94
• IUPAC Name: 6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-3-methylsulfonylphenyl)-2-(4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(NC5CCNC5)cc4)nc3n(C3CCN(S(C)(=O)=O)CC3)c2=O)c(C)c1)C1CC1.C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(OC5CCNC5)cc4)nc3n(CC)c2=O)c(C)c1)C(C)C.COCCS(=O)c1ccc(-c2cc3cnc(Nc4ccc(C5CNCCO5)cc4)nc3n(C(C)C)c2=O)c(F)c1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)cccc1S(C)(=O)=O
• InChI: InChI=1S/C34H41N7O4S2.C33H31F3N6O3S.C29H32FN5O4S.C29H34N6O3S/c1-22-18-29(46(2,43)28-8-9-28)10-11-30(22)31-19-23-20-36-34(38-25-6-4-24(5-7-25)37-26-12-15-35-21-26)39-32(23)41(33(31)42)27-13-16-40(17-14-27)47(3,44)45;1-21-26(7-5-9-29(21)46(2,44)45)27-18-23-19-38-32(39-24-10-12-25(13-11-24)41-16-14-37-15-17-41)40-30(23)42(31(27)43)20-22-6-3-4-8-28(22)33(34,35)36;1-18(2)35-27-20(14-24(28(35)36)23-9-8-22(15-25(23)30)40(37)13-12-38-3)16-32-29(34-27)33-21-6-4-19(5-7-21)26-17-31-10-11-39-26;1-6-35-27-20(14-25(28(35)36)26-19(4)13-24(17-31-26)39(5,37)18(2)3)15-32-29(34-27)33-21-7-9-22(10-8-21)38-23-11-12-30-16-23/h4-7,10-11,18-20,26-28,35,37H,2,8-9,12-17,21H2,1,3H3,(H,36,38,39);3-13,18-19,37H,14-17,20H2,1-2H3,(H,38,39,40);4-9,14-16,18,26,31H,10-13,17H2,1-3H3,(H,32,33,34);7-10,13-15,17-18,23,30H,5-6,11-12,16H2,1-4H3,(H,32,33,34)
• InChIKey: HBWIJTMXBDCMKG-UHFFFAOYSA-N
• XLogP: 18.00
• TPSA: 465.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 33
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2436.96
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

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-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-3-methylsulfonylphenyl)-2-(4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-3-methylsulfonylphenyl)-2-(4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158432869) is 6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-3-methylsulfonylphenyl)-2-(4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-3-methylsulfonylphenyl)-2-(4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-3-methylsulfonylphenyl)-2-(4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(NC5CCNC5)cc4)nc3n(C3CCN(S(C)(=O)=O)CC3)c2=O)c(C)c1)C1CC1.C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(OC5CCNC5)cc4)nc3n(CC)c2=O)c(C)c1)C(C)C.COCCS(=O)c1ccc(-c2cc3cnc(Nc4ccc(C5CNCCO5)cc4)nc3n(C(C)C)c2=O)c(F)c1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)cccc1S(C)(=O)=O.

What is the InChIKey of 6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-3-methylsulfonylphenyl)-2-(4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is HBWIJTMXBDCMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O4S2.C33H31F3N6O3S.C29H32FN5O4S.C29H34N6O3S/c1-22-18-29(46(2,43)28-8-9-28)10-11-30(22)31-19-23-20-36-34(38-25-6-4-24(5-7-25)37-26-12-15-35-21-26)39-32(23)41(33(31)42)27-13-16-40(17-14-27)47(3,44)45;1-21-26(7-5-9-29(21)46(2,44)45)27-18-23-19-38-32(39-24-10-12-25(13-11-24)41-16-14-37-15-17-41)40-30(23)42(31(27)43)20-22-6-3-4-8-28(22)33(34,35)36;1-18(2)35-27-20(14-24(28(35)36)23-9-8-22(15-25(23)30)40(37)13-12-38-3)16-32-29(34-27)33-21-6-4-19(5-7-21)26-17-31-10-11-39-26;1-6-35-27-20(14-25(28(35)36)26-19(4)13-24(17-31-26)39(5,37)18(2)3)15-32-29(34-27)33-21-7-9-22(10-8-21)38-23-11-12-30-16-23/h4-7,10-11,18-20,26-28,35,37H,2,8-9,12-17,21H2,1,3H3,(H,36,38,39);3-13,18-19,37H,14-17,20H2,1-2H3,(H,38,39,40);4-9,14-16,18,26,31H,10-13,17H2,1-3H3,(H,32,33,34);7-10,13-15,17-18,23,30H,5-6,11-12,16H2,1-4H3,(H,32,33,34).

What are the key properties of 6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-3-methylsulfonylphenyl)-2-(4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-3-methylsulfonylphenyl)-2-(4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2436.96 g/mol, XLogP of 18.00, 33 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1-methylsulfonylpiperidin-4-yl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-3-methylsulfonylphenyl)-2-(4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158432869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).