4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C87H101N31O7 — CID 159191368

About 4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 159191368) has the molecular formula C87H101N31O7 and a molecular weight of 1692.97 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;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

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;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• PubChem CID: 159191368
• Molecular Formula: C87H101N31O7
• Molecular Weight: 1692.97 g/mol
• Exact Mass: 1691.85
• IUPAC Name: 4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• SMILES: CC(C)Oc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1.COc1cc(CN2CCOCC2)ccc1Nc1nc(N)n(-c2ccccn2)n1.COc1cc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)cc(OCCCN2CCN(C)CC2)c1OC.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3cccc(OC(C)C)c3)nc2N)n1
• InChI: InChI=1S/C25H32N8O3.C22H24N8O.C21H22N8O.C19H23N7O2/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;1-14(2)31-18-11-7-10-17(12-18)27-22-28-21(23)30(29-22)20-13-19(24-15(3)25-20)26-16-8-5-4-6-9-16;1-14(2)30-17-10-6-9-16(11-17)26-21-27-20(22)29(28-21)19-12-18(23-13-24-19)25-15-7-4-3-5-8-15;1-27-16-12-14(13-25-8-10-28-11-9-25)5-6-15(16)22-19-23-18(20)26(24-19)17-4-2-3-7-21-17/h5-8,15-16H,4,9-14H2,1-3H3,(H3,27,28,29,30);4-14H,1-3H3,(H,24,25,26)(H3,23,27,28,29);3-14H,1-2H3,(H,23,24,25)(H3,22,26,27,28);2-7,12H,8-11,13H2,1H3,(H3,20,22,23,24)
• InChIKey: KOCYPAINRMPVCA-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 461.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1692.97
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

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;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 159191368) is 4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

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;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

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;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is CC(C)Oc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1.COc1cc(CN2CCOCC2)ccc1Nc1nc(N)n(-c2ccccn2)n1.COc1cc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)cc(OCCCN2CCN(C)CC2)c1OC.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3cccc(OC(C)C)c3)nc2N)n1.

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;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The InChIKey is KOCYPAINRMPVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O3.C22H24N8O.C21H22N8O.C19H23N7O2/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;1-14(2)31-18-11-7-10-17(12-18)27-22-28-21(23)30(29-22)20-13-19(24-15(3)25-20)26-16-8-5-4-6-9-16;1-14(2)30-17-10-6-9-16(11-17)26-21-27-20(22)29(28-21)19-12-18(23-13-24-19)25-15-7-4-3-5-8-15;1-27-16-12-14(13-25-8-10-28-11-9-25)5-6-15(16)22-19-23-18(20)26(24-19)17-4-2-3-7-21-17/h5-8,15-16H,4,9-14H2,1-3H3,(H3,27,28,29,30);4-14H,1-3H3,(H,24,25,26)(H3,23,27,28,29);3-14H,1-2H3,(H,23,24,25)(H3,22,26,27,28);2-7,12H,8-11,13H2,1H3,(H3,20,22,23,24).

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;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

4-[5-amino-3-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1692.97 g/mol, XLogP of 12.46, 30 rotatable bonds, 10 hydrogen bond donors, and 38 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;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159191368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).