6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine

C118H131F3N30O11 — CID 159502919

About 6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine

6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine (PubChem CID 159502919) has the molecular formula C118H131F3N30O11 and a molecular weight of 2202.54 g/mol. Its IUPAC name is 6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine.

Molecular Properties

• Compound Name: 6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine
• PubChem CID: 159502919
• Molecular Formula: C118H131F3N30O11
• Molecular Weight: 2202.54 g/mol
• Exact Mass: 2201.06
• IUPAC Name: 6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine
• SMILES: CN1CCN(c2ccc(N=C(N)N)cc2)CC1.Cc1ccc(N)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O.Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O.Cc1ccc([N+](=O)[O-])cc1N1CCC(=O)/C(=C\N(C)C)C1=O.Cc1ccc([N+](=O)[O-])cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O.Cc1cccc(N=C=O)c1
• InChI: InChI=1S/C33H32F3N7O2.C25H27N7O3.C25H29N7O.C15H17N3O4.C12H19N5.C8H7NO/c1-21-3-8-25(38-30(44)22-4-6-23(7-5-22)33(34,35)36)19-29(21)43-14-13-28-27(31(43)45)20-37-32(40-28)39-24-9-11-26(12-10-24)42-17-15-41(2)16-18-42;1-17-3-6-20(32(34)35)15-23(17)31-10-9-22-21(24(31)33)16-26-25(28-22)27-18-4-7-19(8-5-18)30-13-11-29(2)12-14-30;1-17-3-4-18(26)15-23(17)32-10-9-22-21(24(32)33)16-27-25(29-22)28-19-5-7-20(8-6-19)31-13-11-30(2)12-14-31;1-10-4-5-11(18(21)22)8-13(10)17-7-6-14(19)12(15(17)20)9-16(2)3;1-16-6-8-17(9-7-16)11-4-2-10(3-5-11)15-12(13)14;1-7-3-2-4-8(5-7)9-6-10/h3-12,19-20H,13-18H2,1-2H3,(H,38,44)(H,37,39,40);3-8,15-16H,9-14H2,1-2H3,(H,26,27,28);3-8,15-16H,9-14,26H2,1-2H3,(H,27,28,29);4-5,8-9H,6-7H2,1-3H3;2-5H,6-9H2,1H3,(H4,13,14,15);2-5H,1H3/b;;;12-9+
• InChIKey: LZPRSGKDBHYYHX-RGXFRRAASA-N
• XLogP: 16.17
• TPSA: 476.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2202.54
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine?

The IUPAC name of 6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine (CID 159502919) is 6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine.

What is the SMILES notation for 6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine?

The canonical SMILES for 6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine is CN1CCN(c2ccc(N=C(N)N)cc2)CC1.Cc1ccc(N)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O.Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O.Cc1ccc([N+](=O)[O-])cc1N1CCC(=O)/C(=C\N(C)C)C1=O.Cc1ccc([N+](=O)[O-])cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O.Cc1cccc(N=C=O)c1.

What is the InChIKey of 6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine?

The InChIKey is LZPRSGKDBHYYHX-RGXFRRAASA-N. The full InChI is InChI=1S/C33H32F3N7O2.C25H27N7O3.C25H29N7O.C15H17N3O4.C12H19N5.C8H7NO/c1-21-3-8-25(38-30(44)22-4-6-23(7-5-22)33(34,35)36)19-29(21)43-14-13-28-27(31(43)45)20-37-32(40-28)39-24-9-11-26(12-10-24)42-17-15-41(2)16-18-42;1-17-3-6-20(32(34)35)15-23(17)31-10-9-22-21(24(31)33)16-26-25(28-22)27-18-4-7-19(8-5-18)30-13-11-29(2)12-14-30;1-17-3-4-18(26)15-23(17)32-10-9-22-21(24(32)33)16-27-25(29-22)28-19-5-7-20(8-6-19)31-13-11-30(2)12-14-31;1-10-4-5-11(18(21)22)8-13(10)17-7-6-14(19)12(15(17)20)9-16(2)3;1-16-6-8-17(9-7-16)11-4-2-10(3-5-11)15-12(13)14;1-7-3-2-4-8(5-7)9-6-10/h3-12,19-20H,13-18H2,1-2H3,(H,38,44)(H,37,39,40);3-8,15-16H,9-14H2,1-2H3,(H,26,27,28);3-8,15-16H,9-14,26H2,1-2H3,(H,27,28,29);4-5,8-9H,6-7H2,1-3H3;2-5H,6-9H2,1H3,(H4,13,14,15);2-5H,1H3/b;;;12-9+;;.

What are the key properties of 6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine?

6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine has a molecular weight of 2202.54 g/mol, XLogP of 16.17, 21 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine is sourced from PubChem (CID 159502919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).