6-bromo-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(cyclopenten-1-yl)-1,2-oxazol-4-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[(3-pyrrolidin-3-yltriazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[[3-(1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C121H129BrN32O7S — CID 160911386

About 6-bromo-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(cyclopenten-1-yl)-1,2-oxazol-4-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[(3-pyrrolidin-3-yltriazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[[3-(1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-bromo-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(cyclopenten-1-yl)-1,2-oxazol-4-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[(3-pyrrolidin-3-yltriazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[[3-(1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160911386) has the molecular formula C121H129BrN32O7S and a molecular weight of 2255.55 g/mol. Its IUPAC name is 6-bromo-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(cyclopenten-1-yl)-1,2-oxazol-4-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[(3-pyrrolidin-3-yltriazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[[3-(1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-bromo-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(cyclopenten-1-yl)-1,2-oxazol-4-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[(3-pyrrolidin-3-yltriazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[[3-(1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160911386
• Molecular Formula: C121H129BrN32O7S
• Molecular Weight: 2255.55 g/mol
• Exact Mass: 2252.96
• IUPAC Name: 6-bromo-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(cyclopenten-1-yl)-1,2-oxazol-4-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[(3-pyrrolidin-3-yltriazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[[3-(1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2cnoc2C2=CCCC2)c1=O)N(C)C.CCN(CC)c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2cnnn2C2CCNC2)c1=O.CN1CCC(c2ccc(Nc3ncc4cc(-c5nccn5C)c(=O)n(Cc5ccncc5-c5nccs5)c4n3)cc2)CC1.CN1CCCC(c2ccc(Nc3ncc4cc(Br)c(=O)n(Cc5ccccc5-c5ccncc5)c4n3)cc2)C1
• InChI: InChI=1S/C32H31N9OS.C31H29BrN6O.C30H33N7O3.C28H36N10O2/c1-39-13-8-22(9-14-39)21-3-5-25(6-4-21)37-32-36-18-24-17-26(29-34-11-15-40(29)2)31(42)41(28(24)38-32)20-23-7-10-33-19-27(23)30-35-12-16-43-30;1-37-16-4-6-23(19-37)21-8-10-26(11-9-21)35-31-34-18-25-17-28(32)30(39)38(29(25)36-31)20-24-5-2-3-7-27(24)22-12-14-33-15-13-22;1-19(36(2)3)26-14-21-15-32-30(34-23-8-10-24(11-9-23)39-25-12-13-31-17-25)35-28(21)37(29(26)38)18-22-16-33-40-27(22)20-6-4-5-7-20;1-3-36(4-2)24-13-20-14-31-28(33-21-7-5-19(6-8-21)25-17-30-11-12-40-25)34-26(20)37(27(24)39)18-23-16-32-35-38(23)22-9-10-29-15-22/h3-7,10-12,15-19,22H,8-9,13-14,20H2,1-2H3,(H,36,37,38);2-3,5,7-15,17-18,23H,4,6,16,19-20H2,1H3,(H,34,35,36);6,8-11,14-16,25,31H,1,4-5,7,12-13,17-18H2,2-3H3,(H,32,34,35);5-8,13-14,16,22,25,29-30H,3-4,9-12,15,17-18H2,1-2H3,(H,31,33,34)
• InChIKey: SQVGBXAXRGRXCW-UHFFFAOYSA-N
• XLogP: 18.16
• TPSA: 419.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 31
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2255.55
LogP ≤ 5	18.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(cyclopenten-1-yl)-1,2-oxazol-4-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[(3-pyrrolidin-3-yltriazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[[3-(1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-bromo-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(cyclopenten-1-yl)-1,2-oxazol-4-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[(3-pyrrolidin-3-yltriazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[[3-(1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 160911386) is 6-bromo-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(cyclopenten-1-yl)-1,2-oxazol-4-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[(3-pyrrolidin-3-yltriazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[[3-(1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-bromo-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(cyclopenten-1-yl)-1,2-oxazol-4-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[(3-pyrrolidin-3-yltriazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[[3-(1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-bromo-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(cyclopenten-1-yl)-1,2-oxazol-4-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[(3-pyrrolidin-3-yltriazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[[3-(1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2cnoc2C2=CCCC2)c1=O)N(C)C.CCN(CC)c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2cnnn2C2CCNC2)c1=O.CN1CCC(c2ccc(Nc3ncc4cc(-c5nccn5C)c(=O)n(Cc5ccncc5-c5nccs5)c4n3)cc2)CC1.CN1CCCC(c2ccc(Nc3ncc4cc(Br)c(=O)n(Cc5ccccc5-c5ccncc5)c4n3)cc2)C1.

What is the InChIKey of 6-bromo-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(cyclopenten-1-yl)-1,2-oxazol-4-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[(3-pyrrolidin-3-yltriazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[[3-(1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is SQVGBXAXRGRXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N9OS.C31H29BrN6O.C30H33N7O3.C28H36N10O2/c1-39-13-8-22(9-14-39)21-3-5-25(6-4-21)37-32-36-18-24-17-26(29-34-11-15-40(29)2)31(42)41(28(24)38-32)20-23-7-10-33-19-27(23)30-35-12-16-43-30;1-37-16-4-6-23(19-37)21-8-10-26(11-9-21)35-31-34-18-25-17-28(32)30(39)38(29(25)36-31)20-24-5-2-3-7-27(24)22-12-14-33-15-13-22;1-19(36(2)3)26-14-21-15-32-30(34-23-8-10-24(11-9-23)39-25-12-13-31-17-25)35-28(21)37(29(26)38)18-22-16-33-40-27(22)20-6-4-5-7-20;1-3-36(4-2)24-13-20-14-31-28(33-21-7-5-19(6-8-21)25-17-30-11-12-40-25)34-26(20)37(27(24)39)18-23-16-32-35-38(23)22-9-10-29-15-22/h3-7,10-12,15-19,22H,8-9,13-14,20H2,1-2H3,(H,36,37,38);2-3,5,7-15,17-18,23H,4,6,16,19-20H2,1H3,(H,34,35,36);6,8-11,14-16,25,31H,1,4-5,7,12-13,17-18H2,2-3H3,(H,32,34,35);5-8,13-14,16,22,25,29-30H,3-4,9-12,15,17-18H2,1-2H3,(H,31,33,34).

What are the key properties of 6-bromo-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(cyclopenten-1-yl)-1,2-oxazol-4-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[(3-pyrrolidin-3-yltriazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[[3-(1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-bromo-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(cyclopenten-1-yl)-1,2-oxazol-4-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[(3-pyrrolidin-3-yltriazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[[3-(1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2255.55 g/mol, XLogP of 18.16, 31 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(cyclopenten-1-yl)-1,2-oxazol-4-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[(3-pyrrolidin-3-yltriazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[[3-(1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160911386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).