N-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine

C27H41N9 — CID 142588371

IUPACN-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NCc4ccccc4)nc32)CC1
InChIInChI=1S/C27H41N9/c1-3-32-13-15-34(16-14-32)11-8-12-36-22-29-24-25(35-19-17-33(4-2)18-20-35)30-27(31-26(24)36)28-21-23-9-6-5-7-10-23/h5-7,9-10,22H,3-4,8,11-21H2,1-2H3,(H,28,30,31)
InChIKeyGEAUQPORMXMCPY-UHFFFAOYSA-N
MW491.69 g/mol
LogP2.61
Rot. Bonds10

About N-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine

N-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine (PubChem CID 142588371) has the molecular formula C27H41N9 and a molecular weight of 491.69 g/mol. Its IUPAC name is N-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine.

Molecular Properties

Compound NameN-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine
PubChem CID142588371
Molecular FormulaC27H41N9
Molecular Weight491.69 g/mol
Exact Mass491.35
IUPAC NameN-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NCc4ccccc4)nc32)CC1
InChIInChI=1S/C27H41N9/c1-3-32-13-15-34(16-14-32)11-8-12-36-22-29-24-25(35-19-17-33(4-2)18-20-35)30-27(31-26(24)36)28-21-23-9-6-5-7-10-23/h5-7,9-10,22H,3-4,8,11-21H2,1-2H3,(H,28,30,31)
InChIKeyGEAUQPORMXMCPY-UHFFFAOYSA-N
XLogP2.61
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.69
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine 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 N-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine?
The IUPAC name of N-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine (CID 142588371) is N-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine.
What is the SMILES notation for N-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine?
The canonical SMILES for N-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine is CCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NCc4ccccc4)nc32)CC1.
What is the InChIKey of N-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine?
The InChIKey is GEAUQPORMXMCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N9/c1-3-32-13-15-34(16-14-32)11-8-12-36-22-29-24-25(35-19-17-33(4-2)18-20-35)30-27(31-26(24)36)28-21-23-9-6-5-7-10-23/h5-7,9-10,22H,3-4,8,11-21H2,1-2H3,(H,28,30,31).
What are the key properties of N-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine?
N-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine has a molecular weight of 491.69 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine is sourced from PubChem (CID 142588371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).