6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(2-pyridin-4-ylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C125H129BrClN33O7S3 — CID 159642422

About 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(2-pyridin-4-ylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(2-pyridin-4-ylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159642422) has the molecular formula C125H129BrClN33O7S3 and a molecular weight of 2417.19 g/mol. Its IUPAC name is 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(2-pyridin-4-ylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(2-pyridin-4-ylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159642422
• Molecular Formula: C125H129BrClN33O7S3
• Molecular Weight: 2417.19 g/mol
• Exact Mass: 2413.88
• IUPAC Name: 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(2-pyridin-4-ylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN(c1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2ccccc2C2CCOCC2)c1=O.CN1CCC(Nc2ccc(Nc3ncc4cc(-c5nccn5C)c(=O)n(Cc5ccnn5-c5nccs5)c4n3)cc2)CC1.CN1CCCC(Nc2ccc(Nc3ncc4cc(Br)c(=O)n(Cc5ccoc5-c5ccncc5)c4n3)cc2)C1.Cc1scnc1-c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2ncoc2C2CCNC2)c1=O
• InChI: InChI=1S/C36H38ClN7O2.C30H31N11OS.C30H32N8O2S2.C29H28BrN7O2/c1-42(29-8-3-2-4-9-29)33-21-27-23-39-36(40-28-11-12-32(31(37)22-28)43-17-15-38-16-18-43)41-34(27)44(35(33)45)24-26-7-5-6-10-30(26)25-13-19-46-20-14-25;1-38-13-8-23(9-14-38)35-21-3-5-22(6-4-21)36-29-33-18-20-17-25(27-31-11-15-39(27)2)28(42)40(26(20)37-29)19-24-7-10-34-41(24)30-32-12-16-43-30;1-18-26(34-17-42-18)23-11-21-13-32-30(35-22-5-3-19(4-6-22)25-15-37(2)9-10-41-25)36-28(21)38(29(23)39)14-24-27(40-16-33-24)20-7-8-31-12-20;1-36-13-2-3-24(18-36)33-22-4-6-23(7-5-22)34-29-32-16-21-15-25(30)28(38)37(27(21)35-29)17-20-10-14-39-26(20)19-8-11-31-12-9-19/h2-12,21-23,25,38H,13-20,24H2,1H3,(H,39,40,41);3-7,10-12,15-18,23,35H,8-9,13-14,19H2,1-2H3,(H,33,36,37);3-6,11,13,16-17,20,25,31H,7-10,12,14-15H2,1-2H3,(H,32,35,36);4-12,14-16,24,33H,2-3,13,17-18H2,1H3,(H,32,34,35)
• InChIKey: MQNHPPBUXDKQAN-UHFFFAOYSA-N
• XLogP: 20.75
• TPSA: 426.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 30
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2417.19
LogP ≤ 5	20.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(2-pyridin-4-ylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(2-pyridin-4-ylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159642422) is 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(2-pyridin-4-ylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(2-pyridin-4-ylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(2-pyridin-4-ylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is CN(c1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2ccccc2C2CCOCC2)c1=O.CN1CCC(Nc2ccc(Nc3ncc4cc(-c5nccn5C)c(=O)n(Cc5ccnn5-c5nccs5)c4n3)cc2)CC1.CN1CCCC(Nc2ccc(Nc3ncc4cc(Br)c(=O)n(Cc5ccoc5-c5ccncc5)c4n3)cc2)C1.Cc1scnc1-c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2ncoc2C2CCNC2)c1=O.

What is the InChIKey of 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(2-pyridin-4-ylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MQNHPPBUXDKQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN7O2.C30H31N11OS.C30H32N8O2S2.C29H28BrN7O2/c1-42(29-8-3-2-4-9-29)33-21-27-23-39-36(40-28-11-12-32(31(37)22-28)43-17-15-38-16-18-43)41-34(27)44(35(33)45)24-26-7-5-6-10-30(26)25-13-19-46-20-14-25;1-38-13-8-23(9-14-38)35-21-3-5-22(6-4-21)36-29-33-18-20-17-25(27-31-11-15-39(27)2)28(42)40(26(20)37-29)19-24-7-10-34-41(24)30-32-12-16-43-30;1-18-26(34-17-42-18)23-11-21-13-32-30(35-22-5-3-19(4-6-22)25-15-37(2)9-10-41-25)36-28(21)38(29(23)39)14-24-27(40-16-33-24)20-7-8-31-12-20;1-36-13-2-3-24(18-36)33-22-4-6-23(7-5-22)34-29-32-16-21-15-25(30)28(38)37(27(21)35-29)17-20-10-14-39-26(20)19-8-11-31-12-9-19/h2-12,21-23,25,38H,13-20,24H2,1H3,(H,39,40,41);3-7,10-12,15-18,23,35H,8-9,13-14,19H2,1-2H3,(H,33,36,37);3-6,11,13,16-17,20,25,31H,7-10,12,14-15H2,1-2H3,(H,32,35,36);4-12,14-16,24,33H,2-3,13,17-18H2,1H3,(H,32,34,35).

What are the key properties of 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(2-pyridin-4-ylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(2-pyridin-4-ylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2417.19 g/mol, XLogP of 20.75, 30 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(2-pyridin-4-ylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159642422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).