6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(oxan-4-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[4-(1,3-thiazol-2-yl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C115H125BrClF2N33O8S2 — CID 158904903

About 6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(oxan-4-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[4-(1,3-thiazol-2-yl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(oxan-4-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[4-(1,3-thiazol-2-yl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158904903) has the molecular formula C115H125BrClF2N33O8S2 and a molecular weight of 2314.97 g/mol. Its IUPAC name is 6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(oxan-4-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[4-(1,3-thiazol-2-yl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(oxan-4-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[4-(1,3-thiazol-2-yl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158904903
• Molecular Formula: C115H125BrClF2N33O8S2
• Molecular Weight: 2314.97 g/mol
• Exact Mass: 2311.87
• IUPAC Name: 6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(oxan-4-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[4-(1,3-thiazol-2-yl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2ocnc2-c2nccs2)c1=O)N(C)C.CC1CNCCN1c1ccc(Nc2ncc3cc(Br)c(=O)n(Cc4ccoc4C4CC4)c3n2)cc1F.CCN(CC)c1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2ncoc2C2CCOCC2)c1=O.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cnnn2C2=CCCC2)c1=O
• InChI: InChI=1S/C31H39FN8O3.C29H30ClN11O.C29H30N8O2S2.C26H26BrFN6O2/c1-4-38(5-2)27-14-22-16-34-31(36-23-6-7-26(24(32)15-23)39-11-10-33-20(3)17-39)37-29(22)40(30(27)41)18-25-28(43-19-35-25)21-8-12-42-13-9-21;1-38-11-10-32-27(38)23-14-19-16-33-29(35-20-6-7-25(24(30)15-20)39-12-8-31-9-13-39)36-26(19)40(28(23)42)18-22-17-34-37-41(22)21-4-2-3-5-21;1-18(35(2)3)22-13-20-14-31-29(33-21-7-5-19(6-8-21)24-16-36(4)10-12-40-24)34-26(20)37(28(22)38)15-23-25(32-17-39-23)27-30-9-11-41-27;1-15-12-29-7-8-33(15)22-5-4-19(11-21(22)28)31-26-30-13-18-10-20(27)25(35)34(24(18)32-26)14-17-6-9-36-23(17)16-2-3-16/h6-7,14-16,19-21,33H,4-5,8-13,17-18H2,1-3H3,(H,34,36,37);4,6-7,10-11,14-17,31H,2-3,5,8-9,12-13,18H2,1H3,(H,33,35,36);5-9,11,13-14,17,24H,1,10,12,15-16H2,2-4H3,(H,31,33,34);4-6,9-11,13,15-16,29H,2-3,7-8,12,14H2,1H3,(H,30,31,32)
• InChIKey: JFXPCPXJGNRTAY-UHFFFAOYSA-N
• XLogP: 17.61
• TPSA: 430.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 43
• Rotatable Bonds: 30
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2314.97
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	7
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-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(oxan-4-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[4-(1,3-thiazol-2-yl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(oxan-4-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[4-(1,3-thiazol-2-yl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158904903) is 6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(oxan-4-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[4-(1,3-thiazol-2-yl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(oxan-4-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[4-(1,3-thiazol-2-yl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(oxan-4-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[4-(1,3-thiazol-2-yl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2ocnc2-c2nccs2)c1=O)N(C)C.CC1CNCCN1c1ccc(Nc2ncc3cc(Br)c(=O)n(Cc4ccoc4C4CC4)c3n2)cc1F.CCN(CC)c1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2ncoc2C2CCOCC2)c1=O.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cnnn2C2=CCCC2)c1=O.

What is the InChIKey of 6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(oxan-4-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[4-(1,3-thiazol-2-yl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JFXPCPXJGNRTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN8O3.C29H30ClN11O.C29H30N8O2S2.C26H26BrFN6O2/c1-4-38(5-2)27-14-22-16-34-31(36-23-6-7-26(24(32)15-23)39-11-10-33-20(3)17-39)37-29(22)40(30(27)41)18-25-28(43-19-35-25)21-8-12-42-13-9-21;1-38-11-10-32-27(38)23-14-19-16-33-29(35-20-6-7-25(24(30)15-20)39-12-8-31-9-13-39)36-26(19)40(28(23)42)18-22-17-34-37-41(22)21-4-2-3-5-21;1-18(35(2)3)22-13-20-14-31-29(33-21-7-5-19(6-8-21)24-16-36(4)10-12-40-24)34-26(20)37(28(22)38)15-23-25(32-17-39-23)27-30-9-11-41-27;1-15-12-29-7-8-33(15)22-5-4-19(11-21(22)28)31-26-30-13-18-10-20(27)25(35)34(24(18)32-26)14-17-6-9-36-23(17)16-2-3-16/h6-7,14-16,19-21,33H,4-5,8-13,17-18H2,1-3H3,(H,34,36,37);4,6-7,10-11,14-17,31H,2-3,5,8-9,12-13,18H2,1H3,(H,33,35,36);5-9,11,13-14,17,24H,1,10,12,15-16H2,2-4H3,(H,31,33,34);4-6,9-11,13,15-16,29H,2-3,7-8,12,14H2,1H3,(H,30,31,32).

What are the key properties of 6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(oxan-4-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[4-(1,3-thiazol-2-yl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(oxan-4-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[4-(1,3-thiazol-2-yl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2314.97 g/mol, XLogP of 17.61, 30 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(oxan-4-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[4-(1,3-thiazol-2-yl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158904903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).