6-cyclopropyl-8-[[3-[methylidene-oxo-(1,3-thiazol-2-yl)-λ6-sulfanyl]phenyl]methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(4-methylsulfinylphenyl)methyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-4-ylamino)anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C116H116F3N25O13S5 — CID 158047571

About 6-cyclopropyl-8-[[3-[methylidene-oxo-(1,3-thiazol-2-yl)-λ6-sulfanyl]phenyl]methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(4-methylsulfinylphenyl)methyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-4-ylamino)anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

6-cyclopropyl-8-[[3-[methylidene-oxo-(1,3-thiazol-2-yl)-λ6-sulfanyl]phenyl]methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(4-methylsulfinylphenyl)methyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-4-ylamino)anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158047571) has the molecular formula C116H116F3N25O13S5 and a molecular weight of 2285.69 g/mol. Its IUPAC name is 6-cyclopropyl-8-[[3-[methylidene-oxo-(1,3-thiazol-2-yl)-λ6-sulfanyl]phenyl]methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(4-methylsulfinylphenyl)methyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-4-ylamino)anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-8-[[3-[methylidene-oxo-(1,3-thiazol-2-yl)-λ6-sulfanyl]phenyl]methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(4-methylsulfinylphenyl)methyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-4-ylamino)anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158047571
• Molecular Formula: C116H116F3N25O13S5
• Molecular Weight: 2285.69 g/mol
• Exact Mass: 2283.77
• IUPAC Name: 6-cyclopropyl-8-[[3-[methylidene-oxo-(1,3-thiazol-2-yl)-λ6-sulfanyl]phenyl]methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(4-methylsulfinylphenyl)methyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-4-ylamino)anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc2n(Cc2ccccc2S(=O)CC(F)(F)F)c1=O.C=S(=O)(c1cccc(Cn2c(=O)c(C3CC3)cc3cnc(Nc4ccc(C5CN(C)CCO5)cc4)nc32)c1)c1nccs1.CCOc1cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n(Cc2ccc(S(C)=O)cc2)c1=O.O=c1ccc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n1Cc1ncoc1S(=O)(=O)c1ccncc1
• InChI: InChI=1S/C32H32N6O3S2.C29H27F3N6O2S.C28H31N5O4S.C27H26N8O4S/c1-37-13-14-41-28(20-37)23-8-10-25(11-9-23)35-31-34-18-24-17-27(22-6-7-22)30(39)38(29(24)36-31)19-21-4-3-5-26(16-21)43(2,40)32-33-12-15-42-32;1-3-19-14-21-15-33-28(35-23-10-8-22(9-11-23)34-24-12-13-37(2)17-24)36-26(21)38(27(19)39)16-20-6-4-5-7-25(20)41(40)18-29(30,31)32;1-3-36-25-15-20-16-30-28(31-21-8-10-22(11-9-21)37-23-5-4-14-29-17-23)32-26(20)33(27(25)34)18-19-6-12-24(13-7-19)38(2)35;36-24-6-1-18-15-30-27(33-20-4-2-19(3-5-20)32-21-7-11-28-12-8-21)34-25(18)35(24)16-23-26(39-17-31-23)40(37,38)22-9-13-29-14-10-22/h3-5,8-12,15-18,22,28H,2,6-7,13-14,19-20H2,1H3,(H,34,35,36);1,4-11,14-15,24,34H,12-13,16-18H2,2H3,(H,33,35,36);6-13,15-16,23,29H,3-5,14,17-18H2,1-2H3,(H,30,31,32);1-6,9-10,13-15,17,21,28,32H,7-8,11-12,16H2,(H,30,33,34)
• InChIKey: FJCCRGXEBDTEAD-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 458.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 33
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2285.69
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-[[3-[methylidene-oxo-(1,3-thiazol-2-yl)-λ6-sulfanyl]phenyl]methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(4-methylsulfinylphenyl)methyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-4-ylamino)anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-cyclopropyl-8-[[3-[methylidene-oxo-(1,3-thiazol-2-yl)-λ6-sulfanyl]phenyl]methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(4-methylsulfinylphenyl)methyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-4-ylamino)anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158047571) is 6-cyclopropyl-8-[[3-[methylidene-oxo-(1,3-thiazol-2-yl)-λ6-sulfanyl]phenyl]methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(4-methylsulfinylphenyl)methyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-4-ylamino)anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-cyclopropyl-8-[[3-[methylidene-oxo-(1,3-thiazol-2-yl)-λ6-sulfanyl]phenyl]methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(4-methylsulfinylphenyl)methyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-4-ylamino)anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-cyclopropyl-8-[[3-[methylidene-oxo-(1,3-thiazol-2-yl)-λ6-sulfanyl]phenyl]methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(4-methylsulfinylphenyl)methyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-4-ylamino)anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc2n(Cc2ccccc2S(=O)CC(F)(F)F)c1=O.C=S(=O)(c1cccc(Cn2c(=O)c(C3CC3)cc3cnc(Nc4ccc(C5CN(C)CCO5)cc4)nc32)c1)c1nccs1.CCOc1cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n(Cc2ccc(S(C)=O)cc2)c1=O.O=c1ccc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n1Cc1ncoc1S(=O)(=O)c1ccncc1.

What is the InChIKey of 6-cyclopropyl-8-[[3-[methylidene-oxo-(1,3-thiazol-2-yl)-λ6-sulfanyl]phenyl]methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(4-methylsulfinylphenyl)methyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-4-ylamino)anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FJCCRGXEBDTEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3S2.C29H27F3N6O2S.C28H31N5O4S.C27H26N8O4S/c1-37-13-14-41-28(20-37)23-8-10-25(11-9-23)35-31-34-18-24-17-27(22-6-7-22)30(39)38(29(24)36-31)19-21-4-3-5-26(16-21)43(2,40)32-33-12-15-42-32;1-3-19-14-21-15-33-28(35-23-10-8-22(9-11-23)34-24-12-13-37(2)17-24)36-26(21)38(27(19)39)16-20-6-4-5-7-25(20)41(40)18-29(30,31)32;1-3-36-25-15-20-16-30-28(31-21-8-10-22(11-9-21)37-23-5-4-14-29-17-23)32-26(20)33(27(25)34)18-19-6-12-24(13-7-19)38(2)35;36-24-6-1-18-15-30-27(33-20-4-2-19(3-5-20)32-21-7-11-28-12-8-21)34-25(18)35(24)16-23-26(39-17-31-23)40(37,38)22-9-13-29-14-10-22/h3-5,8-12,15-18,22,28H,2,6-7,13-14,19-20H2,1H3,(H,34,35,36);1,4-11,14-15,24,34H,12-13,16-18H2,2H3,(H,33,35,36);6-13,15-16,23,29H,3-5,14,17-18H2,1-2H3,(H,30,31,32);1-6,9-10,13-15,17,21,28,32H,7-8,11-12,16H2,(H,30,33,34).

What are the key properties of 6-cyclopropyl-8-[[3-[methylidene-oxo-(1,3-thiazol-2-yl)-λ6-sulfanyl]phenyl]methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(4-methylsulfinylphenyl)methyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-4-ylamino)anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

6-cyclopropyl-8-[[3-[methylidene-oxo-(1,3-thiazol-2-yl)-λ6-sulfanyl]phenyl]methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(4-methylsulfinylphenyl)methyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-4-ylamino)anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2285.69 g/mol, XLogP of 16.22, 33 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-8-[[3-[methylidene-oxo-(1,3-thiazol-2-yl)-λ6-sulfanyl]phenyl]methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(4-methylsulfinylphenyl)methyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-4-ylamino)anilino]-8-[(5-pyridin-4-ylsulfonyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158047571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).