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

C101H118F3N19O11S4 — CID 161117282

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

6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-piperidin-3-ylanilino)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;molecular hydrogen;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 161117282) has the molecular formula C101H118F3N19O11S4 and a molecular weight of 1959.44 g/mol. Its IUPAC name is 6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-piperidin-3-ylanilino)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;molecular hydrogen;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: 6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-piperidin-3-ylanilino)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;molecular hydrogen;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: 161117282
• Molecular Formula: C101H118F3N19O11S4
• Molecular Weight: 1959.44 g/mol
• Exact Mass: 1957.81
• IUPAC Name: 6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-piperidin-3-ylanilino)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;molecular hydrogen;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(C5CCCNC5)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.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C35H43N7O4S.C34H35N7O3S2.C32H34F3N5O4S.3H2/c1-47(44,29-10-17-45-18-11-29)30-8-9-32(37-24-30)31-21-27-23-38-35(39-28-6-4-25(5-7-28)26-3-2-12-36-22-26)40-33(27)42(34(31)43)14-13-41-15-19-46-20-16-41;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;;;/h4-9,21,23-24,26,29,36H,1-3,10-20,22H2,(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);3*1H
• InChIKey: UKMFJZDQLQFJBD-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 352.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1959.44
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-piperidin-3-ylanilino)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;molecular hydrogen;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 6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-piperidin-3-ylanilino)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;molecular hydrogen;8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)-6-[2-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 161117282) is 6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-piperidin-3-ylanilino)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;molecular hydrogen;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 6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-piperidin-3-ylanilino)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;molecular hydrogen;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 6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-piperidin-3-ylanilino)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;molecular hydrogen;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(C5CCCNC5)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.[H][H].[H][H].[H][H].

What is the InChIKey of 6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-piperidin-3-ylanilino)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;molecular hydrogen;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 UKMFJZDQLQFJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O4S.C34H35N7O3S2.C32H34F3N5O4S.3H2/c1-47(44,29-10-17-45-18-11-29)30-8-9-32(37-24-30)31-21-27-23-38-35(39-28-6-4-25(5-7-28)26-3-2-12-36-22-26)40-33(27)42(34(31)43)14-13-41-15-19-46-20-16-41;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;;;/h4-9,21,23-24,26,29,36H,1-3,10-20,22H2,(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);3*1H.

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

6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-piperidin-3-ylanilino)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;molecular hydrogen;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 1959.44 g/mol, XLogP of 14.65, 25 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-piperidin-3-ylanilino)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;molecular hydrogen;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 161117282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).