6-(4-cyclopropylsulfonyl-1-methylimidazol-2-yl)-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]phenyl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

C90H93F3N20O8S6 — CID 159186781

About 6-(4-cyclopropylsulfonyl-1-methylimidazol-2-yl)-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]phenyl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

6-(4-cyclopropylsulfonyl-1-methylimidazol-2-yl)-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]phenyl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159186781) has the molecular formula C90H93F3N20O8S6 and a molecular weight of 1832.26 g/mol. Its IUPAC name is 6-(4-cyclopropylsulfonyl-1-methylimidazol-2-yl)-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]phenyl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(4-cyclopropylsulfonyl-1-methylimidazol-2-yl)-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]phenyl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159186781
• Molecular Formula: C90H93F3N20O8S6
• Molecular Weight: 1832.26 g/mol
• Exact Mass: 1830.58
• IUPAC Name: 6-(4-cyclopropylsulfonyl-1-methylimidazol-2-yl)-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]phenyl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(C)(=O)c1ccc(-c2cc3cnc(Nc4ccc(OC5CCN(C)C5)cc4)nc3n(-c3nccs3)c2=O)nc1.C=S(c1ccc(-c2cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc3n(CC(F)(F)F)c2=O)cc1)C1CCN(C)CC1.Cn1cc(S(=O)(=O)C2CC2)nc1-c1cc2cnc(Nc3ccc(C4CCCCS4)cc3)nc2n(Cc2nccs2)c1=O
• InChI: InChI=1S/C33H37F3N6O2S.C29H29N7O3S3.C28H27N7O3S2/c1-41-17-13-28(14-18-41)45(2)27-9-3-22(4-10-27)29-19-23-20-38-32(40-30(23)42(31(29)43)21-33(34,35)36)39-24-5-7-25(8-6-24)44-26-11-15-37-16-12-26;1-35-17-25(42(38,39)21-9-10-21)33-27(35)22-14-19-15-31-29(34-26(19)36(28(22)37)16-24-30-11-13-41-24)32-20-7-5-18(6-8-20)23-4-2-3-12-40-23;1-34-12-10-21(17-34)38-20-6-4-19(5-7-20)32-27-31-15-18-14-23(24-9-8-22(16-30-24)40(2,3)37)26(36)35(25(18)33-27)28-29-11-13-39-28/h3-10,19-20,26,28,37H,2,11-18,21H2,1H3,(H,38,39,40);5-8,11,13-15,17,21,23H,2-4,9-10,12,16H2,1H3,(H,31,32,34);4-9,11,13-16,21H,2,10,12,17H2,1,3H3,(H,31,32,33)
• InChIKey: KNOYKUGRVHUMMH-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 324.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1832.26
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropylsulfonyl-1-methylimidazol-2-yl)-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]phenyl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(4-cyclopropylsulfonyl-1-methylimidazol-2-yl)-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]phenyl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 159186781) is 6-(4-cyclopropylsulfonyl-1-methylimidazol-2-yl)-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]phenyl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(4-cyclopropylsulfonyl-1-methylimidazol-2-yl)-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]phenyl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(4-cyclopropylsulfonyl-1-methylimidazol-2-yl)-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]phenyl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is C=S(C)(=O)c1ccc(-c2cc3cnc(Nc4ccc(OC5CCN(C)C5)cc4)nc3n(-c3nccs3)c2=O)nc1.C=S(c1ccc(-c2cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc3n(CC(F)(F)F)c2=O)cc1)C1CCN(C)CC1.Cn1cc(S(=O)(=O)C2CC2)nc1-c1cc2cnc(Nc3ccc(C4CCCCS4)cc3)nc2n(Cc2nccs2)c1=O.

What is the InChIKey of 6-(4-cyclopropylsulfonyl-1-methylimidazol-2-yl)-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]phenyl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KNOYKUGRVHUMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N6O2S.C29H29N7O3S3.C28H27N7O3S2/c1-41-17-13-28(14-18-41)45(2)27-9-3-22(4-10-27)29-19-23-20-38-32(40-30(23)42(31(29)43)21-33(34,35)36)39-24-5-7-25(8-6-24)44-26-11-15-37-16-12-26;1-35-17-25(42(38,39)21-9-10-21)33-27(35)22-14-19-15-31-29(34-26(19)36(28(22)37)16-24-30-11-13-41-24)32-20-7-5-18(6-8-20)23-4-2-3-12-40-23;1-34-12-10-21(17-34)38-20-6-4-19(5-7-20)32-27-31-15-18-14-23(24-9-8-22(16-30-24)40(2,3)37)26(36)35(25(18)33-27)28-29-11-13-39-28/h3-10,19-20,26,28,37H,2,11-18,21H2,1H3,(H,38,39,40);5-8,11,13-15,17,21,23H,2-4,9-10,12,16H2,1H3,(H,31,32,34);4-9,11,13-16,21H,2,10,12,17H2,1,3H3,(H,31,32,33).

What are the key properties of 6-(4-cyclopropylsulfonyl-1-methylimidazol-2-yl)-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]phenyl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

6-(4-cyclopropylsulfonyl-1-methylimidazol-2-yl)-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]phenyl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1832.26 g/mol, XLogP of 15.21, 23 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopropylsulfonyl-1-methylimidazol-2-yl)-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]phenyl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159186781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).