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

C31H47N9O — CID 142588359

IUPAC6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NCc4ccc(OC)cc4)nc32)CC1
InChIInChI=1S/C31H47N9O/c1-3-36-15-17-37(18-16-36)13-6-14-40-24-33-28-29(39-21-19-38(20-22-39)26-7-4-5-8-26)34-31(35-30(28)40)32-23-25-9-11-27(41-2)12-10-25/h9-12,24,26H,3-8,13-23H2,1-2H3,(H,32,34,35)
InChIKeyYDVOMGUJIPYTCF-UHFFFAOYSA-N
MW561.78 g/mol
LogP3.54
Rot. Bonds11

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

6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine (PubChem CID 142588359) has the molecular formula C31H47N9O and a molecular weight of 561.78 g/mol. Its IUPAC name is 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine.

Molecular Properties

Compound Name6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine
PubChem CID142588359
Molecular FormulaC31H47N9O
Molecular Weight561.78 g/mol
Exact Mass561.39
IUPAC Name6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NCc4ccc(OC)cc4)nc32)CC1
InChIInChI=1S/C31H47N9O/c1-3-36-15-17-37(18-16-36)13-6-14-40-24-33-28-29(39-21-19-38(20-22-39)26-7-4-5-8-26)34-31(35-30(28)40)32-23-25-9-11-27(41-2)12-10-25/h9-12,24,26H,3-8,13-23H2,1-2H3,(H,32,34,35)
InChIKeyYDVOMGUJIPYTCF-UHFFFAOYSA-N
XLogP3.54
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.78
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]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 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine?
The IUPAC name of 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine (CID 142588359) is 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine.
What is the SMILES notation for 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine?
The canonical SMILES for 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine is CCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NCc4ccc(OC)cc4)nc32)CC1.
What is the InChIKey of 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine?
The InChIKey is YDVOMGUJIPYTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N9O/c1-3-36-15-17-37(18-16-36)13-6-14-40-24-33-28-29(39-21-19-38(20-22-39)26-7-4-5-8-26)34-31(35-30(28)40)32-23-25-9-11-27(41-2)12-10-25/h9-12,24,26H,3-8,13-23H2,1-2H3,(H,32,34,35).
What are the key properties of 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine?
6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine has a molecular weight of 561.78 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine is sourced from PubChem (CID 142588359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).