6-bromo-2-(4-piperidin-4-ylanilino)-8-[(3-pyridin-4-ylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-fluoro-6-(2-methylpropanoyl)phenyl]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

C120H116BrF4N29O9S7 — CID 157314789

About 6-bromo-2-(4-piperidin-4-ylanilino)-8-[(3-pyridin-4-ylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-fluoro-6-(2-methylpropanoyl)phenyl]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

6-bromo-2-(4-piperidin-4-ylanilino)-8-[(3-pyridin-4-ylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-fluoro-6-(2-methylpropanoyl)phenyl]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 (PubChem CID 157314789) has the molecular formula C120H116BrF4N29O9S7 and a molecular weight of 2488.81 g/mol. Its IUPAC name is 6-bromo-2-(4-piperidin-4-ylanilino)-8-[(3-pyridin-4-ylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-fluoro-6-(2-methylpropanoyl)phenyl]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.

Molecular Properties

• Compound Name: 6-bromo-2-(4-piperidin-4-ylanilino)-8-[(3-pyridin-4-ylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-fluoro-6-(2-methylpropanoyl)phenyl]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
• PubChem CID: 157314789
• Molecular Formula: C120H116BrF4N29O9S7
• Molecular Weight: 2488.81 g/mol
• Exact Mass: 2485.67
• IUPAC Name: 6-bromo-2-(4-piperidin-4-ylanilino)-8-[(3-pyridin-4-ylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-fluoro-6-(2-methylpropanoyl)phenyl]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
• SMILES: CC(C)C(=O)c1cccc(F)c1Cn1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc21.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.O=c1c(Br)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1Cc1sccc1S(=O)c1ccncc1
• InChI: InChI=1S/C33H33FN8O2.C31H31N7O2S3.C28H25BrN6O2S2.C28H27F3N8O3S2/c1-20(2)30(43)26-6-3-7-28(34)27(26)19-42-31-21(15-29(32(42)44)39-24-5-4-13-35-17-24)16-37-33(41-31)40-23-10-8-22(9-11-23)38-25-12-14-36-18-25;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;29-23-15-20-16-32-28(33-21-3-1-18(2-4-21)19-5-10-30-11-6-19)34-26(20)35(27(23)36)17-24-25(9-14-38-24)39(37)22-7-12-31-13-8-22;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/h3-11,13,15-17,20,25,36,38-39H,12,14,18-19H2,1-2H3,(H,37,40,41);7-10,12-14,16,18,21,32H,2-6,11,15,17H2,1H3,(H,34,36,37);1-4,7-9,12-16,19,30H,5-6,10-11,17H2,(H,32,33,34);3-6,8,10-13,18H,7,9,14-16H2,1-2H3,(H,33,35,36)
• InChIKey: BDLSZDBJOIKSOJ-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 470.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 42
• Rotatable Bonds: 33
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2488.81
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-piperidin-4-ylanilino)-8-[(3-pyridin-4-ylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-fluoro-6-(2-methylpropanoyl)phenyl]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?

The IUPAC name of 6-bromo-2-(4-piperidin-4-ylanilino)-8-[(3-pyridin-4-ylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-fluoro-6-(2-methylpropanoyl)phenyl]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 (CID 157314789) is 6-bromo-2-(4-piperidin-4-ylanilino)-8-[(3-pyridin-4-ylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-fluoro-6-(2-methylpropanoyl)phenyl]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.

What is the SMILES notation for 6-bromo-2-(4-piperidin-4-ylanilino)-8-[(3-pyridin-4-ylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-fluoro-6-(2-methylpropanoyl)phenyl]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?

The canonical SMILES for 6-bromo-2-(4-piperidin-4-ylanilino)-8-[(3-pyridin-4-ylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-fluoro-6-(2-methylpropanoyl)phenyl]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 is CC(C)C(=O)c1cccc(F)c1Cn1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc21.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.O=c1c(Br)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1Cc1sccc1S(=O)c1ccncc1.

What is the InChIKey of 6-bromo-2-(4-piperidin-4-ylanilino)-8-[(3-pyridin-4-ylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-fluoro-6-(2-methylpropanoyl)phenyl]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?

The InChIKey is BDLSZDBJOIKSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O2.C31H31N7O2S3.C28H25BrN6O2S2.C28H27F3N8O3S2/c1-20(2)30(43)26-6-3-7-28(34)27(26)19-42-31-21(15-29(32(42)44)39-24-5-4-13-35-17-24)16-37-33(41-31)40-23-10-8-22(9-11-23)38-25-12-14-36-18-25;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;29-23-15-20-16-32-28(33-21-3-1-18(2-4-21)19-5-10-30-11-6-19)34-26(20)35(27(23)36)17-24-25(9-14-38-24)39(37)22-7-12-31-13-8-22;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/h3-11,13,15-17,20,25,36,38-39H,12,14,18-19H2,1-2H3,(H,37,40,41);7-10,12-14,16,18,21,32H,2-6,11,15,17H2,1H3,(H,34,36,37);1-4,7-9,12-16,19,30H,5-6,10-11,17H2,(H,32,33,34);3-6,8,10-13,18H,7,9,14-16H2,1-2H3,(H,33,35,36).

What are the key properties of 6-bromo-2-(4-piperidin-4-ylanilino)-8-[(3-pyridin-4-ylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-fluoro-6-(2-methylpropanoyl)phenyl]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?

6-bromo-2-(4-piperidin-4-ylanilino)-8-[(3-pyridin-4-ylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-fluoro-6-(2-methylpropanoyl)phenyl]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 has a molecular weight of 2488.81 g/mol, XLogP of 21.19, 33 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-(4-piperidin-4-ylanilino)-8-[(3-pyridin-4-ylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-fluoro-6-(2-methylpropanoyl)phenyl]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 is sourced from PubChem (CID 157314789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).