1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C100H123N33O11 — CID 158900083

About 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 158900083) has the molecular formula C100H123N33O11 and a molecular weight of 1963.30 g/mol. Its IUPAC name is 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• PubChem CID: 158900083
• Molecular Formula: C100H123N33O11
• Molecular Weight: 1963.30 g/mol
• Exact Mass: 1962.01
• IUPAC Name: 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• SMILES: COc1cc(Nc2nc(N)n(-c3cc(Nc4ccccc4)nc(C)n3)n2)ccc1OCCCCN1CCOCC1.COc1cc(Nc2nc(N)n(-c3cc(Nc4ccccc4)nc(C)n3)n2)ccc1OCCCN1CCOCC1.COc1cc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)ccc1OCCCN1CC(C)OC(C)C1.COc1ccc(OC(C)C)c(Nc2nc(N)n(-c3ccccn3)n2)c1
• InChI: InChI=1S/2C28H35N9O3.C27H33N9O3.C17H20N6O2/c1-19-16-36(17-20(2)40-19)12-7-13-39-23-11-10-22(14-24(23)38-3)33-28-34-27(29)37(35-28)26-15-25(30-18-31-26)32-21-8-5-4-6-9-21;1-20-30-25(32-21-8-4-3-5-9-21)19-26(31-20)37-27(29)34-28(35-37)33-22-10-11-23(24(18-22)38-2)40-15-7-6-12-36-13-16-39-17-14-36;1-19-29-24(31-20-7-4-3-5-8-20)18-25(30-19)36-26(28)33-27(34-36)32-21-9-10-22(23(17-21)37-2)39-14-6-11-35-12-15-38-16-13-35;1-11(2)25-14-8-7-12(24-3)10-13(14)20-17-21-16(18)23(22-17)15-6-4-5-9-19-15/h4-6,8-11,14-15,18-20H,7,12-13,16-17H2,1-3H3,(H,30,31,32)(H3,29,33,34,35);3-5,8-11,18-19H,6-7,12-17H2,1-2H3,(H,30,31,32)(H3,29,33,34,35);3-5,7-10,17-18H,6,11-16H2,1-2H3,(H,29,30,31)(H3,28,32,33,34);4-11H,1-3H3,(H3,18,20,21,22)
• InChIKey: JFIAZOBBFBDVIZ-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 512.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 44
• Rotatable Bonds: 40
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1963.30
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 158900083) is 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3cc(Nc4ccccc4)nc(C)n3)n2)ccc1OCCCCN1CCOCC1.COc1cc(Nc2nc(N)n(-c3cc(Nc4ccccc4)nc(C)n3)n2)ccc1OCCCN1CCOCC1.COc1cc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)ccc1OCCCN1CC(C)OC(C)C1.COc1ccc(OC(C)C)c(Nc2nc(N)n(-c3ccccn3)n2)c1.

What is the InChIKey of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The InChIKey is JFIAZOBBFBDVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H35N9O3.C27H33N9O3.C17H20N6O2/c1-19-16-36(17-20(2)40-19)12-7-13-39-23-11-10-22(14-24(23)38-3)33-28-34-27(29)37(35-28)26-15-25(30-18-31-26)32-21-8-5-4-6-9-21;1-20-30-25(32-21-8-4-3-5-9-21)19-26(31-20)37-27(29)34-28(35-37)33-22-10-11-23(24(18-22)38-2)40-15-7-6-12-36-13-16-39-17-14-36;1-19-29-24(31-20-7-4-3-5-8-20)18-25(30-19)36-26(28)33-27(34-36)32-21-9-10-22(23(17-21)37-2)39-14-6-11-35-12-15-38-16-13-35;1-11(2)25-14-8-7-12(24-3)10-13(14)20-17-21-16(18)23(22-17)15-6-4-5-9-19-15/h4-6,8-11,14-15,18-20H,7,12-13,16-17H2,1-3H3,(H,30,31,32)(H3,29,33,34,35);3-5,8-11,18-19H,6-7,12-17H2,1-2H3,(H,30,31,32)(H3,29,33,34,35);3-5,7-10,17-18H,6,11-16H2,1-2H3,(H,29,30,31)(H3,28,32,33,34);4-11H,1-3H3,(H3,18,20,21,22).

What are the key properties of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1963.30 g/mol, XLogP of 14.28, 40 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158900083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).