1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine

C28H35N9O3 — CID 58976646

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-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 58976646) has the molecular formula C28H35N9O3 and a molecular weight of 545.65 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.

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
• PubChem CID: 58976646
• Molecular Formula: C28H35N9O3
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.29
• 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
• SMILES: COc1cc(Nc2nc(N)n(-c3cc(Nc4ccccc4)nc(C)n3)n2)ccc1OCCCCN1CCOCC1
• InChI: InChI=1S/C28H35N9O3/c1-20-30-25(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/h3-5,8-11,18-19H,6-7,12-17H2,1-2H3,(H,30,31,32)(H3,29,33,34,35)
• InChIKey: WBIIAULIKLMVFZ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 137.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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?

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 (CID 58976646) 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.

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?

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 is COc1cc(Nc2nc(N)n(-c3cc(Nc4ccccc4)nc(C)n3)n2)ccc1OCCCCN1CCOCC1.

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?

The InChIKey is WBIIAULIKLMVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O3/c1-20-30-25(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/h3-5,8-11,18-19H,6-7,12-17H2,1-2H3,(H,30,31,32)(H3,29,33,34,35).

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-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 545.65 g/mol, XLogP of 3.93, 12 rotatable bonds, 3 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 58976646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).