6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C100H121F4N21O12S4 — CID 159292998

About 6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 159292998) has the molecular formula C100H121F4N21O12S4 and a molecular weight of 2013.46 g/mol. Its IUPAC name is 6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 159292998
• Molecular Formula: C100H121F4N21O12S4
• Molecular Weight: 2013.46 g/mol
• Exact Mass: 2011.83
• IUPAC Name: 6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(OC5CCNC5)cc4)nc3n(CCN3CCOCC3)c2=O)c(C)c1)C1CCN(C)CC1.C=S(C)(=O)c1ccc(-c2cc3cnc(Nc4ccc(C5CNCCO5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(F)c1.Cc1nn(S(=O)(=O)C2CC2)c(C)c1-c1cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C36H46N8O4S.C35H36F3N7O3S.C29H33FN6O5S2.3H2/c1-25-20-31(49(3,46)30-9-12-42(2)13-10-30)24-38-33(25)32-21-26-22-39-36(40-27-4-6-28(7-5-27)48-29-8-11-37-23-29)41-34(26)44(35(32)45)15-14-43-16-18-47-19-17-43;1-21-31(22(2)45(42-21)49(47,48)28-14-15-28)29-17-26-18-39-34(40-27-12-10-23(11-13-27)24-8-6-16-43(3)19-24)41-32(26)44(33(29)46)20-25-7-4-5-9-30(25)35(36,37)38;1-35(43(4,39)40)12-13-36-27-20(15-24(28(36)37)23-10-9-22(16-25(23)30)42(2,3)38)17-32-29(34-27)33-21-7-5-19(6-8-21)26-18-31-11-14-41-26;;;/h4-7,20-22,24,29-30,37H,3,8-19,23H2,1-2H3,(H,39,40,41);4-5,7,9-13,17-18,24,28H,6,8,14-16,19-20H2,1-3H3,(H,39,40,41);5-10,15-17,26,31H,2,11-14,18H2,1,3-4H3,(H,32,33,34);3*1H
• InChIKey: LAJABMIXRTXKKA-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 377.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2013.46
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 159292998) is 6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(OC5CCNC5)cc4)nc3n(CCN3CCOCC3)c2=O)c(C)c1)C1CCN(C)CC1.C=S(C)(=O)c1ccc(-c2cc3cnc(Nc4ccc(C5CNCCO5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(F)c1.Cc1nn(S(=O)(=O)C2CC2)c(C)c1-c1cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.[H][H].[H][H].[H][H].

What is the InChIKey of 6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is LAJABMIXRTXKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N8O4S.C35H36F3N7O3S.C29H33FN6O5S2.3H2/c1-25-20-31(49(3,46)30-9-12-42(2)13-10-30)24-38-33(25)32-21-26-22-39-36(40-27-4-6-28(7-5-27)48-29-8-11-37-23-29)41-34(26)44(35(32)45)15-14-43-16-18-47-19-17-43;1-21-31(22(2)45(42-21)49(47,48)28-14-15-28)29-17-26-18-39-34(40-27-12-10-23(11-13-27)24-8-6-16-43(3)19-24)41-32(26)44(33(29)46)20-25-7-4-5-9-30(25)35(36,37)38;1-35(43(4,39)40)12-13-36-27-20(15-24(28(36)37)23-10-9-22(16-25(23)30)42(2,3)38)17-32-29(34-27)33-21-7-5-19(6-8-21)26-18-31-11-14-41-26;;;/h4-7,20-22,24,29-30,37H,3,8-19,23H2,1-2H3,(H,39,40,41);4-5,7,9-13,17-18,24,28H,6,8,14-16,19-20H2,1-3H3,(H,39,40,41);5-10,15-17,26,31H,2,11-14,18H2,1,3-4H3,(H,32,33,34);3*1H.

What are the key properties of 6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2013.46 g/mol, XLogP of 12.72, 27 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 159292998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).