3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine

C26H23N9O2 — CID 66499068

About 3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine

3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine (PubChem CID 66499068) has the molecular formula C26H23N9O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine.

Molecular Properties

• Compound Name: 3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
• PubChem CID: 66499068
• Molecular Formula: C26H23N9O2
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.20
• IUPAC Name: 3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
• SMILES: Cc1c(-c2ccnc(N3CCN(c4ccc5c(c4)OCO5)CC3)n2)nnc2nc(-c3ccccc3)nn12
• InChI: InChI=1S/C26H23N9O2/c1-17-23(30-31-26-29-24(32-35(17)26)18-5-3-2-4-6-18)20-9-10-27-25(28-20)34-13-11-33(12-14-34)19-7-8-21-22(15-19)37-16-36-21/h2-10,15H,11-14,16H2,1H3
• InChIKey: GFYJKCASAYHIAU-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 106.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?

The IUPAC name of 3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine (CID 66499068) is 3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine.

What is the SMILES notation for 3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?

The canonical SMILES for 3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine is Cc1c(-c2ccnc(N3CCN(c4ccc5c(c4)OCO5)CC3)n2)nnc2nc(-c3ccccc3)nn12.

What is the InChIKey of 3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?

The InChIKey is GFYJKCASAYHIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9O2/c1-17-23(30-31-26-29-24(32-35(17)26)18-5-3-2-4-6-18)20-9-10-27-25(28-20)34-13-11-33(12-14-34)19-7-8-21-22(15-19)37-16-36-21/h2-10,15H,11-14,16H2,1H3.

What are the key properties of 3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?

3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine has a molecular weight of 493.53 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine is sourced from PubChem (CID 66499068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).