7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C21H35N7 — CID 53202439

IUPAC7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCCCCC2)n2nc(CN3CCN(CC(C)C)CC3)nc2n1
InChIInChI=1S/C21H35N7/c1-17(2)15-25-10-12-26(13-11-25)16-19-23-21-22-18(3)14-20(28(21)24-19)27-8-6-4-5-7-9-27/h14,17H,4-13,15-16H2,1-3H3
InChIKeyURLZXXYJOQCMMM-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.59
Rot. Bonds5

About 7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 53202439) has the molecular formula C21H35N7 and a molecular weight of 385.56 g/mol. Its IUPAC name is 7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID53202439
Molecular FormulaC21H35N7
Molecular Weight385.56 g/mol
Exact Mass385.30
IUPAC Name7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCCCCC2)n2nc(CN3CCN(CC(C)C)CC3)nc2n1
InChIInChI=1S/C21H35N7/c1-17(2)15-25-10-12-26(13-11-25)16-19-23-21-22-18(3)14-20(28(21)24-19)27-8-6-4-5-7-9-27/h14,17H,4-13,15-16H2,1-3H3
InChIKeyURLZXXYJOQCMMM-UHFFFAOYSA-N
XLogP2.59
TPSA52.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 53202439) is 7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCCCCC2)n2nc(CN3CCN(CC(C)C)CC3)nc2n1.
What is the InChIKey of 7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is URLZXXYJOQCMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7/c1-17(2)15-25-10-12-26(13-11-25)16-19-23-21-22-18(3)14-20(28(21)24-19)27-8-6-4-5-7-9-27/h14,17H,4-13,15-16H2,1-3H3.
What are the key properties of 7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 385.56 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 53202439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).