1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine

C26H29N9 — CID 25127405

About 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine

1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 25127405) has the molecular formula C26H29N9 and a molecular weight of 467.58 g/mol. Its IUPAC name is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 25127405
• Molecular Formula: C26H29N9
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.25
• IUPAC Name: 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
• SMILES: CN1CCN(c2ccc(Nc3nc(N)n(-c4cc5c(nn4)-c4ccccc4CCC5)n3)cc2)CC1
• InChI: InChI=1S/C26H29N9/c1-33-13-15-34(16-14-33)21-11-9-20(10-12-21)28-26-29-25(27)35(32-26)23-17-19-7-4-6-18-5-2-3-8-22(18)24(19)31-30-23/h2-3,5,8-12,17H,4,6-7,13-16H2,1H3,(H3,27,28,29,32)
• InChIKey: LXBUXLGQCKDMLW-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (CID 25127405) is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine is CN1CCN(c2ccc(Nc3nc(N)n(-c4cc5c(nn4)-c4ccccc4CCC5)n3)cc2)CC1.

What is the InChIKey of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is LXBUXLGQCKDMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9/c1-33-13-15-34(16-14-33)21-11-9-20(10-12-21)28-26-29-25(27)35(32-26)23-17-19-7-4-6-18-5-2-3-8-22(18)24(19)31-30-23/h2-3,5,8-12,17H,4,6-7,13-16H2,1H3,(H3,27,28,29,32).

What are the key properties of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?

1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 467.58 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 25127405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).