4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carboxamide;3-N-(3-aminophenyl)-1-(6-anilino-2-methylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide

C102H116N42O8 — CID 162208262

About 4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carboxamide;3-N-(3-aminophenyl)-1-(6-anilino-2-methylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide

4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carboxamide;3-N-(3-aminophenyl)-1-(6-anilino-2-methylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 162208262) has the molecular formula C102H116N42O8 and a molecular weight of 2058.34 g/mol. Its IUPAC name is 4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carboxamide;3-N-(3-aminophenyl)-1-(6-anilino-2-methylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carboxamide;3-N-(3-aminophenyl)-1-(6-anilino-2-methylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 162208262
• Molecular Formula: C102H116N42O8
• Molecular Weight: 2058.34 g/mol
• Exact Mass: 2057.00
• IUPAC Name: 4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carboxamide;3-N-(3-aminophenyl)-1-(6-anilino-2-methylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2ccc(C(N)=O)cn2)n1.COc1cc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)cc(OCCCN2CCN(C)CC2)c1OC.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3cccc(N)c3)nc2N)n1.Nc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1.Nc1nc(Nc2ccc(C(=O)NCCCN3CCOCC3)cc2)nn1-c1ccccn1
• InChI: InChI=1S/C25H32N8O3.C21H26N8O2.C19H19N9.C19H22N8O3.C18H17N9/c1-31-10-12-32(13-11-31)9-4-14-36-22-16-19(15-21(34-2)23(22)35-3)28-25-29-24(27)33(30-25)20-7-5-18(17-26)6-8-20;22-20-26-21(27-29(20)18-4-1-2-9-23-18)25-17-7-5-16(6-8-17)19(30)24-10-3-11-28-12-14-31-15-13-28;1-12-22-16(24-14-7-3-2-4-8-14)11-17(23-12)28-18(21)26-19(27-28)25-15-9-5-6-13(20)10-15;1-29-15-10-13(26-6-8-30-9-7-26)3-4-14(15)23-19-24-18(21)27(25-19)16-5-2-12(11-22-16)17(20)28;19-12-5-4-8-14(9-12)24-18-25-17(20)27(26-18)16-10-15(21-11-22-16)23-13-6-2-1-3-7-13/h5-8,15-16H,4,9-14H2,1-3H3,(H3,27,28,29,30);1-2,4-9H,3,10-15H2,(H,24,30)(H3,22,25,26,27);2-11H,20H2,1H3,(H,22,23,24)(H3,21,25,26,27);2-5,10-11H,6-9H2,1H3,(H2,20,28)(H3,21,23,24,25);1-11H,19H2,(H,21,22,23)(H3,20,24,25,26)
• InChIKey: ZSMLECPCUDOFNV-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 661.56 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 48
• Rotatable Bonds: 34
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.34
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carboxamide;3-N-(3-aminophenyl)-1-(6-anilino-2-methylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carboxamide;3-N-(3-aminophenyl)-1-(6-anilino-2-methylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide (CID 162208262) is 4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carboxamide;3-N-(3-aminophenyl)-1-(6-anilino-2-methylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carboxamide;3-N-(3-aminophenyl)-1-(6-anilino-2-methylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carboxamide;3-N-(3-aminophenyl)-1-(6-anilino-2-methylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide is COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2ccc(C(N)=O)cn2)n1.COc1cc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)cc(OCCCN2CCN(C)CC2)c1OC.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3cccc(N)c3)nc2N)n1.Nc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1.Nc1nc(Nc2ccc(C(=O)NCCCN3CCOCC3)cc2)nn1-c1ccccn1.

What is the InChIKey of 4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carboxamide;3-N-(3-aminophenyl)-1-(6-anilino-2-methylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is ZSMLECPCUDOFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O3.C21H26N8O2.C19H19N9.C19H22N8O3.C18H17N9/c1-31-10-12-32(13-11-31)9-4-14-36-22-16-19(15-21(34-2)23(22)35-3)28-25-29-24(27)33(30-25)20-7-5-18(17-26)6-8-20;22-20-26-21(27-29(20)18-4-1-2-9-23-18)25-17-7-5-16(6-8-17)19(30)24-10-3-11-28-12-14-31-15-13-28;1-12-22-16(24-14-7-3-2-4-8-14)11-17(23-12)28-18(21)26-19(27-28)25-15-9-5-6-13(20)10-15;1-29-15-10-13(26-6-8-30-9-7-26)3-4-14(15)23-19-24-18(21)27(25-19)16-5-2-12(11-22-16)17(20)28;19-12-5-4-8-14(9-12)24-18-25-17(20)27(26-18)16-10-15(21-11-22-16)23-13-6-2-1-3-7-13/h5-8,15-16H,4,9-14H2,1-3H3,(H3,27,28,29,30);1-2,4-9H,3,10-15H2,(H,24,30)(H3,22,25,26,27);2-11H,20H2,1H3,(H,22,23,24)(H3,21,25,26,27);2-5,10-11H,6-9H2,1H3,(H2,20,28)(H3,21,23,24,25);1-11H,19H2,(H,21,22,23)(H3,20,24,25,26).

What are the key properties of 4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carboxamide;3-N-(3-aminophenyl)-1-(6-anilino-2-methylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide?

4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carboxamide;3-N-(3-aminophenyl)-1-(6-anilino-2-methylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 2058.34 g/mol, XLogP of 10.60, 34 rotatable bonds, 16 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carboxamide;3-N-(3-aminophenyl)-1-(6-anilino-2-methylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 162208262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).