2-(4-cyclohexylanilino)-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C102H113F3N18O11S4 — CID 158740351

About 2-(4-cyclohexylanilino)-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

2-(4-cyclohexylanilino)-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158740351) has the molecular formula C102H113F3N18O11S4 and a molecular weight of 1952.40 g/mol. Its IUPAC name is 2-(4-cyclohexylanilino)-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(4-cyclohexylanilino)-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158740351
• Molecular Formula: C102H113F3N18O11S4
• Molecular Weight: 1952.40 g/mol
• Exact Mass: 1950.77
• IUPAC Name: 2-(4-cyclohexylanilino)-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(C5CCCCC5)cc4)nc3n(CCN3CCOCC3)c2=O)nc1)C1CCOCC1.C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(C5CCN(C)C5)cc4)nc3n(CC(=O)N3CCCC3)c2=O)cc1)c1cncs1.O=c1c(-c2ccccc2S(=O)(=O)CC(F)(F)F)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1CC1CCOCC1
• InChI: InChI=1S/C36H44N6O4S.C34H35N7O3S2.C32H34F3N5O4S/c1-47(44,30-13-19-45-20-14-30)31-11-12-33(37-25-31)32-23-28-24-38-36(39-29-9-7-27(8-10-29)26-5-3-2-4-6-26)40-34(28)42(35(32)43)16-15-41-17-21-46-22-18-41;1-39-16-13-25(20-39)23-5-9-27(10-6-23)37-34-36-18-26-17-29(24-7-11-28(12-8-24)46(2,44)31-19-35-22-45-31)33(43)41(32(26)38-34)21-30(42)40-14-3-4-15-40;33-32(34,35)20-45(42,43)28-4-2-1-3-26(28)27-17-24-18-37-31(38-25-7-5-22(6-8-25)23-9-13-36-14-10-23)39-29(24)40(30(27)41)19-21-11-15-44-16-12-21/h7-12,23-26,30H,1-6,13-22H2,(H,38,39,40);5-12,17-19,22,25H,2-4,13-16,20-21H2,1H3,(H,36,37,38);1-8,17-18,21,23,36H,9-16,19-20H2,(H,37,38,39)
• InChIKey: IMFHSGBJGHFYPB-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 340.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.40
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylanilino)-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-(4-cyclohexylanilino)-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 158740351) is 2-(4-cyclohexylanilino)-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-(4-cyclohexylanilino)-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-(4-cyclohexylanilino)-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(C5CCCCC5)cc4)nc3n(CCN3CCOCC3)c2=O)nc1)C1CCOCC1.C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(C5CCN(C)C5)cc4)nc3n(CC(=O)N3CCCC3)c2=O)cc1)c1cncs1.O=c1c(-c2ccccc2S(=O)(=O)CC(F)(F)F)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1CC1CCOCC1.

What is the InChIKey of 2-(4-cyclohexylanilino)-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is IMFHSGBJGHFYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O4S.C34H35N7O3S2.C32H34F3N5O4S/c1-47(44,30-13-19-45-20-14-30)31-11-12-33(37-25-31)32-23-28-24-38-36(39-29-9-7-27(8-10-29)26-5-3-2-4-6-26)40-34(28)42(35(32)43)16-15-41-17-21-46-22-18-41;1-39-16-13-25(20-39)23-5-9-27(10-6-23)37-34-36-18-26-17-29(24-7-11-28(12-8-24)46(2,44)31-19-35-22-45-31)33(43)41(32(26)38-34)21-30(42)40-14-3-4-15-40;33-32(34,35)20-45(42,43)28-4-2-1-3-26(28)27-17-24-18-37-31(38-25-7-5-22(6-8-25)23-9-13-36-14-10-23)39-29(24)40(30(27)41)19-21-11-15-44-16-12-21/h7-12,23-26,30H,1-6,13-22H2,(H,38,39,40);5-12,17-19,22,25H,2-4,13-16,20-21H2,1H3,(H,36,37,38);1-8,17-18,21,23,36H,9-16,19-20H2,(H,37,38,39).

What are the key properties of 2-(4-cyclohexylanilino)-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

2-(4-cyclohexylanilino)-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1952.40 g/mol, XLogP of 15.50, 25 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclohexylanilino)-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158740351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).