6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C99H115F3N18O8S4 — CID 157212377

About 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 157212377) has the molecular formula C99H115F3N18O8S4 and a molecular weight of 1870.39 g/mol. Its IUPAC name is 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 157212377
• Molecular Formula: C99H115F3N18O8S4
• Molecular Weight: 1870.39 g/mol
• Exact Mass: 1868.80
• IUPAC Name: 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(C5CCCNC5)cc4)nc3n(CC)c2=O)nc1)C1CC1.C=S(C)c1ccc(-c2cc3cnc(Nc4ccc(C5CCN(C)C5)cc4)nc3n(C3CCN(S(C)(=O)=O)CC3)c2=O)cc1.CN1CCC(S(=O)(=O)c2ccccc2-c2cc3cnc(Nc4ccc(C5CCNCC5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)CC1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C38H39F3N6O3S.C32H38N6O3S2.C29H32N6O2S.3H2/c1-46-20-16-30(17-21-46)51(49,50)34-9-5-3-7-31(34)32-22-28-23-43-37(44-29-12-10-25(11-13-29)26-14-18-42-19-15-26)45-35(28)47(36(32)48)24-27-6-2-4-8-33(27)38(39,40)41;1-36-16-13-24(21-36)22-5-9-26(10-6-22)34-32-33-20-25-19-29(23-7-11-28(12-8-23)42(2)3)31(39)38(30(25)35-32)27-14-17-37(18-15-27)43(4,40)41;1-3-35-27-21(15-25(28(35)36)26-13-12-24(18-31-26)38(2,37)23-10-11-23)17-32-29(34-27)33-22-8-6-19(7-9-22)20-5-4-14-30-16-20;;;/h2-13,22-23,26,30,42H,14-21,24H2,1H3,(H,43,44,45);5-12,19-20,24,27H,2,13-18,21H2,1,3-4H3,(H,33,34,35);6-9,12-13,15,17-18,20,23,30H,2-5,10-11,14,16H2,1H3,(H,32,33,34);3*1H
• InChIKey: ASALWVRQSHOZLW-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 311.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1870.39
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 157212377) is 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(C5CCCNC5)cc4)nc3n(CC)c2=O)nc1)C1CC1.C=S(C)c1ccc(-c2cc3cnc(Nc4ccc(C5CCN(C)C5)cc4)nc3n(C3CCN(S(C)(=O)=O)CC3)c2=O)cc1.CN1CCC(S(=O)(=O)c2ccccc2-c2cc3cnc(Nc4ccc(C5CCNCC5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)CC1.[H][H].[H][H].[H][H].

What is the InChIKey of 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is ASALWVRQSHOZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N6O3S.C32H38N6O3S2.C29H32N6O2S.3H2/c1-46-20-16-30(17-21-46)51(49,50)34-9-5-3-7-31(34)32-22-28-23-43-37(44-29-12-10-25(11-13-29)26-14-18-42-19-15-26)45-35(28)47(36(32)48)24-27-6-2-4-8-33(27)38(39,40)41;1-36-16-13-24(21-36)22-5-9-26(10-6-22)34-32-33-20-25-19-29(23-7-11-28(12-8-23)42(2)3)31(39)38(30(25)35-32)27-14-17-37(18-15-27)43(4,40)41;1-3-35-27-21(15-25(28(35)36)26-13-12-24(18-31-26)38(2,37)23-10-11-23)17-32-29(34-27)33-22-8-6-19(7-9-22)20-5-4-14-30-16-20;;;/h2-13,22-23,26,30,42H,14-21,24H2,1H3,(H,43,44,45);5-12,19-20,24,27H,2,13-18,21H2,1,3-4H3,(H,33,34,35);6-9,12-13,15,17-18,20,23,30H,2-5,10-11,14,16H2,1H3,(H,32,33,34);3*1H.

What are the key properties of 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 1870.39 g/mol, XLogP of 16.57, 22 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 157212377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).