6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-3-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methyl-6-propan-2-ylsulfinylphenyl)methyl]-6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

C92H94F3N23O7S6 — CID 159791545

About 6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-3-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methyl-6-propan-2-ylsulfinylphenyl)methyl]-6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-3-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methyl-6-propan-2-ylsulfinylphenyl)methyl]-6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159791545) has the molecular formula C92H94F3N23O7S6 and a molecular weight of 1883.31 g/mol. Its IUPAC name is 6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-3-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methyl-6-propan-2-ylsulfinylphenyl)methyl]-6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-3-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methyl-6-propan-2-ylsulfinylphenyl)methyl]-6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159791545
• Molecular Formula: C92H94F3N23O7S6
• Molecular Weight: 1883.31 g/mol
• Exact Mass: 1881.60
• IUPAC Name: 6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-3-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methyl-6-propan-2-ylsulfinylphenyl)methyl]-6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1=C(c2cc3cnc(Nc4ccc(C5CCCNC5)cc4)nc3n(Cc3ncsc3S(=O)c3nccs3)c2=O)CCC1.CN1CCC(c2ccc(Nc3ncc4cc(-c5nccn5C)c(=O)n(Cc5cnsc5S(=O)(=O)CC(F)(F)F)c4n3)cc2)C1.Cc1cccc(S(=O)C(C)C)c1Cn1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc21
• InChI: InChI=1S/C33H36N8O2S.C31H31N7O2S3.C28H27F3N8O3S2/c1-21(2)44(43)30-8-4-6-22(3)28(30)20-41-31-23(16-29(32(41)42)38-26-7-5-14-34-18-26)17-36-33(40-31)39-25-11-9-24(10-12-25)37-27-13-15-35-19-27;1-19-4-2-6-24(19)25-14-22-16-34-30(36-23-9-7-20(8-10-23)21-5-3-11-32-15-21)37-27(22)38(28(25)39)17-26-29(42-18-35-26)43(40)31-33-12-13-41-31;1-37-9-7-18(14-37)17-3-5-21(6-4-17)35-27-33-12-19-11-22(24-32-8-10-38(24)2)25(40)39(23(19)36-27)15-20-13-34-43-26(20)44(41,42)16-28(29,30)31/h4-12,14,16-18,21,27,35,37-38H,13,15,19-20H2,1-3H3,(H,36,39,40);7-10,12-14,16,18,21,32H,2-6,11,15,17H2,1H3,(H,34,36,37);3-6,8,10-13,18H,7,9,14-16H2,1-2H3,(H,33,35,36)
• InChIKey: NIPUOUATMMRVNY-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 368.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1883.31
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-3-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methyl-6-propan-2-ylsulfinylphenyl)methyl]-6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-3-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methyl-6-propan-2-ylsulfinylphenyl)methyl]-6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 159791545) is 6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-3-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methyl-6-propan-2-ylsulfinylphenyl)methyl]-6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-3-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methyl-6-propan-2-ylsulfinylphenyl)methyl]-6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-3-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methyl-6-propan-2-ylsulfinylphenyl)methyl]-6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is CC1=C(c2cc3cnc(Nc4ccc(C5CCCNC5)cc4)nc3n(Cc3ncsc3S(=O)c3nccs3)c2=O)CCC1.CN1CCC(c2ccc(Nc3ncc4cc(-c5nccn5C)c(=O)n(Cc5cnsc5S(=O)(=O)CC(F)(F)F)c4n3)cc2)C1.Cc1cccc(S(=O)C(C)C)c1Cn1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc21.

What is the InChIKey of 6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-3-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methyl-6-propan-2-ylsulfinylphenyl)methyl]-6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NIPUOUATMMRVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O2S.C31H31N7O2S3.C28H27F3N8O3S2/c1-21(2)44(43)30-8-4-6-22(3)28(30)20-41-31-23(16-29(32(41)42)38-26-7-5-14-34-18-26)17-36-33(40-31)39-25-11-9-24(10-12-25)37-27-13-15-35-19-27;1-19-4-2-6-24(19)25-14-22-16-34-30(36-23-9-7-20(8-10-23)21-5-3-11-32-15-21)37-27(22)38(28(25)39)17-26-29(42-18-35-26)43(40)31-33-12-13-41-31;1-37-9-7-18(14-37)17-3-5-21(6-4-17)35-27-33-12-19-11-22(24-32-8-10-38(24)2)25(40)39(23(19)36-27)15-20-13-34-43-26(20)44(41,42)16-28(29,30)31/h4-12,14,16-18,21,27,35,37-38H,13,15,19-20H2,1-3H3,(H,36,39,40);7-10,12-14,16,18,21,32H,2-6,11,15,17H2,1H3,(H,34,36,37);3-6,8,10-13,18H,7,9,14-16H2,1-2H3,(H,33,35,36).

What are the key properties of 6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-3-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methyl-6-propan-2-ylsulfinylphenyl)methyl]-6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-3-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methyl-6-propan-2-ylsulfinylphenyl)methyl]-6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1883.31 g/mol, XLogP of 15.60, 26 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-3-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methyl-6-propan-2-ylsulfinylphenyl)methyl]-6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159791545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).