3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine

C17H21N9 — CID 10172292

IUPAC3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine
SMILESNc1nc(N)c2nc(CN3CCN(Cc4ccccc4)CC3)nnc2n1
InChIInChI=1S/C17H21N9/c18-15-14-16(22-17(19)21-15)24-23-13(20-14)11-26-8-6-25(7-9-26)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H4,18,19,21,22,24)
InChIKeyIDGWYMMARYUEBB-UHFFFAOYSA-N
MW351.42 g/mol
LogP0.30
Rot. Bonds4

About 3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine

3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine (PubChem CID 10172292) has the molecular formula C17H21N9 and a molecular weight of 351.42 g/mol. Its IUPAC name is 3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine.

Molecular Properties

Compound Name3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine
PubChem CID10172292
Molecular FormulaC17H21N9
Molecular Weight351.42 g/mol
Exact Mass351.19
IUPAC Name3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine
SMILESNc1nc(N)c2nc(CN3CCN(Cc4ccccc4)CC3)nnc2n1
InChIInChI=1S/C17H21N9/c18-15-14-16(22-17(19)21-15)24-23-13(20-14)11-26-8-6-25(7-9-26)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H4,18,19,21,22,24)
InChIKeyIDGWYMMARYUEBB-UHFFFAOYSA-N
XLogP0.30
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine 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 3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine?
The IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine (CID 10172292) is 3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine.
What is the SMILES notation for 3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine?
The canonical SMILES for 3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine is Nc1nc(N)c2nc(CN3CCN(Cc4ccccc4)CC3)nnc2n1.
What is the InChIKey of 3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine?
The InChIKey is IDGWYMMARYUEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N9/c18-15-14-16(22-17(19)21-15)24-23-13(20-14)11-26-8-6-25(7-9-26)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H4,18,19,21,22,24).
What are the key properties of 3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine?
3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine has a molecular weight of 351.42 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine is sourced from PubChem (CID 10172292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).