6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylpropanoyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-methylsulfonyl-4-pyridinyl)methyl]-6-pentan-3-yl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C125H130F3N23O15S6 — CID 161322386

About 6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylpropanoyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-methylsulfonyl-4-pyridinyl)methyl]-6-pentan-3-yl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylpropanoyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-methylsulfonyl-4-pyridinyl)methyl]-6-pentan-3-yl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 161322386) has the molecular formula C125H130F3N23O15S6 and a molecular weight of 2443.96 g/mol. Its IUPAC name is 6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylpropanoyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-methylsulfonyl-4-pyridinyl)methyl]-6-pentan-3-yl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylpropanoyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-methylsulfonyl-4-pyridinyl)methyl]-6-pentan-3-yl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 161322386
• Molecular Formula: C125H130F3N23O15S6
• Molecular Weight: 2443.96 g/mol
• Exact Mass: 2441.84
• IUPAC Name: 6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylpropanoyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-methylsulfonyl-4-pyridinyl)methyl]-6-pentan-3-yl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(CC(F)(F)F)c1cccc(Cn2c(=O)c(C(=O)C3CC3)cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc32)c1.CC(C)C(=O)c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(Cc2ccc(S(=O)c3nccs3)cc2)c1=O.CCC(CC)c1cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc2n(Cc2ccncc2S(C)(=O)=O)c1=O.CCOc1cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n(Cc2ccccc2S(=O)c2ccncc2)c1=O
• InChI: InChI=1S/C32H32F3N5O4S.C32H32N6O4S2.C32H32N6O4S.C29H34N6O3S2/c1-45(43,19-32(33,34)35)26-4-2-3-20(15-26)18-40-29-22(16-27(30(40)42)28(41)21-5-6-21)17-37-31(39-29)38-23-7-9-24(10-8-23)44-25-11-13-36-14-12-25;1-20(2)28(39)27-16-22-17-34-31(35-23-6-8-24(9-7-23)42-25-12-14-37(3)19-25)36-29(22)38(30(27)40)18-21-4-10-26(11-5-21)44(41)32-33-13-15-43-32;1-2-41-28-18-23-19-35-32(36-24-9-11-25(12-10-24)42-26-7-5-15-34-20-26)37-30(23)38(31(28)39)21-22-6-3-4-8-29(22)43(40)27-13-16-33-17-14-27;1-4-19(5-2)24-14-22-15-32-29(33-23-8-6-20(7-9-23)25-16-31-12-13-39-25)34-27(22)35(28(24)36)18-21-10-11-30-17-26(21)40(3,37)38/h2-4,7-10,15-17,21,25,36H,1,5-6,11-14,18-19H2,(H,37,38,39);4-11,13,15-17,20,25H,12,14,18-19H2,1-3H3,(H,34,35,36);3-4,6,8-14,16-19,26,34H,2,5,7,15,20-21H2,1H3,(H,35,36,37);6-11,14-15,17,19,25,31H,4-5,12-13,16,18H2,1-3H3,(H,32,33,34)
• InChIKey: VKHWIERVXNUIKQ-UHFFFAOYSA-N
• XLogP: 19.41
• TPSA: 473.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 39
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2443.96
LogP ≤ 5	19.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylpropanoyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-methylsulfonyl-4-pyridinyl)methyl]-6-pentan-3-yl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylpropanoyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-methylsulfonyl-4-pyridinyl)methyl]-6-pentan-3-yl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 161322386) is 6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylpropanoyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-methylsulfonyl-4-pyridinyl)methyl]-6-pentan-3-yl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylpropanoyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-methylsulfonyl-4-pyridinyl)methyl]-6-pentan-3-yl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylpropanoyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-methylsulfonyl-4-pyridinyl)methyl]-6-pentan-3-yl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(CC(F)(F)F)c1cccc(Cn2c(=O)c(C(=O)C3CC3)cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc32)c1.CC(C)C(=O)c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(Cc2ccc(S(=O)c3nccs3)cc2)c1=O.CCC(CC)c1cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc2n(Cc2ccncc2S(C)(=O)=O)c1=O.CCOc1cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n(Cc2ccccc2S(=O)c2ccncc2)c1=O.

What is the InChIKey of 6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylpropanoyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-methylsulfonyl-4-pyridinyl)methyl]-6-pentan-3-yl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is VKHWIERVXNUIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O4S.C32H32N6O4S2.C32H32N6O4S.C29H34N6O3S2/c1-45(43,19-32(33,34)35)26-4-2-3-20(15-26)18-40-29-22(16-27(30(40)42)28(41)21-5-6-21)17-37-31(39-29)38-23-7-9-24(10-8-23)44-25-11-13-36-14-12-25;1-20(2)28(39)27-16-22-17-34-31(35-23-6-8-24(9-7-23)42-25-12-14-37(3)19-25)36-29(22)38(30(27)40)18-21-4-10-26(11-5-21)44(41)32-33-13-15-43-32;1-2-41-28-18-23-19-35-32(36-24-9-11-25(12-10-24)42-26-7-5-15-34-20-26)37-30(23)38(31(28)39)21-22-6-3-4-8-29(22)43(40)27-13-16-33-17-14-27;1-4-19(5-2)24-14-22-15-32-29(33-23-8-6-20(7-9-23)25-16-31-12-13-39-25)34-27(22)35(28(24)36)18-21-10-11-30-17-26(21)40(3,37)38/h2-4,7-10,15-17,21,25,36H,1,5-6,11-14,18-19H2,(H,37,38,39);4-11,13,15-17,20,25H,12,14,18-19H2,1-3H3,(H,34,35,36);3-4,6,8-14,16-19,26,34H,2,5,7,15,20-21H2,1H3,(H,35,36,37);6-11,14-15,17,19,25,31H,4-5,12-13,16,18H2,1-3H3,(H,32,33,34).

What are the key properties of 6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylpropanoyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-methylsulfonyl-4-pyridinyl)methyl]-6-pentan-3-yl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylpropanoyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-methylsulfonyl-4-pyridinyl)methyl]-6-pentan-3-yl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2443.96 g/mol, XLogP of 19.41, 39 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylpropanoyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-methylsulfonyl-4-pyridinyl)methyl]-6-pentan-3-yl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161322386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).