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

C30H44FN9 — CID 142588372

IUPAC6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-fluorophenyl)methyl]purin-2-amine
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NCc4ccc(F)cc4)nc32)CC1
InChIInChI=1S/C30H44FN9/c1-2-36-14-16-37(17-15-36)12-5-13-40-23-33-27-28(39-20-18-38(19-21-39)26-6-3-4-7-26)34-30(35-29(27)40)32-22-24-8-10-25(31)11-9-24/h8-11,23,26H,2-7,12-22H2,1H3,(H,32,34,35)
InChIKeyWYDZHPSQPMAQIS-UHFFFAOYSA-N
MW549.74 g/mol
LogP3.67
Rot. Bonds10

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

6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-fluorophenyl)methyl]purin-2-amine (PubChem CID 142588372) has the molecular formula C30H44FN9 and a molecular weight of 549.74 g/mol. Its IUPAC name is 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-fluorophenyl)methyl]purin-2-amine.

Molecular Properties

Compound Name6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-fluorophenyl)methyl]purin-2-amine
PubChem CID142588372
Molecular FormulaC30H44FN9
Molecular Weight549.74 g/mol
Exact Mass549.37
IUPAC Name6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-fluorophenyl)methyl]purin-2-amine
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NCc4ccc(F)cc4)nc32)CC1
InChIInChI=1S/C30H44FN9/c1-2-36-14-16-37(17-15-36)12-5-13-40-23-33-27-28(39-20-18-38(19-21-39)26-6-3-4-7-26)34-30(35-29(27)40)32-22-24-8-10-25(31)11-9-24/h8-11,23,26H,2-7,12-22H2,1H3,(H,32,34,35)
InChIKeyWYDZHPSQPMAQIS-UHFFFAOYSA-N
XLogP3.67
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.74
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-fluorophenyl)methyl]purin-2-amine?
The IUPAC name of 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-fluorophenyl)methyl]purin-2-amine (CID 142588372) is 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-fluorophenyl)methyl]purin-2-amine.
What is the SMILES notation for 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-fluorophenyl)methyl]purin-2-amine?
The canonical SMILES for 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-fluorophenyl)methyl]purin-2-amine is CCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NCc4ccc(F)cc4)nc32)CC1.
What is the InChIKey of 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-fluorophenyl)methyl]purin-2-amine?
The InChIKey is WYDZHPSQPMAQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FN9/c1-2-36-14-16-37(17-15-36)12-5-13-40-23-33-27-28(39-20-18-38(19-21-39)26-6-3-4-7-26)34-30(35-29(27)40)32-22-24-8-10-25(31)11-9-24/h8-11,23,26H,2-7,12-22H2,1H3,(H,32,34,35).
What are the key properties of 6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-fluorophenyl)methyl]purin-2-amine?
6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-fluorophenyl)methyl]purin-2-amine has a molecular weight of 549.74 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-fluorophenyl)methyl]purin-2-amine is sourced from PubChem (CID 142588372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).