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

C29H42N8O — CID 142588370

IUPAC6-(4-cyclopentylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine
SMILESCOc1ccc(CNc2nc(N3CCN(C4CCCC4)CC3)c3ncn(CCCN4CCCC4)c3n2)cc1
InChIInChI=1S/C29H42N8O/c1-38-25-11-9-23(10-12-25)21-30-29-32-27(36-19-17-35(18-20-36)24-7-2-3-8-24)26-28(33-29)37(22-31-26)16-6-15-34-13-4-5-14-34/h9-12,22,24H,2-8,13-21H2,1H3,(H,30,32,33)
InChIKeyHSYRVVSAGVVWSV-UHFFFAOYSA-N
MW518.71 g/mol
LogP4.00
Rot. Bonds10

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

6-(4-cyclopentylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine (PubChem CID 142588370) has the molecular formula C29H42N8O and a molecular weight of 518.71 g/mol. Its IUPAC name is 6-(4-cyclopentylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine.

Molecular Properties

Compound Name6-(4-cyclopentylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine
PubChem CID142588370
Molecular FormulaC29H42N8O
Molecular Weight518.71 g/mol
Exact Mass518.35
IUPAC Name6-(4-cyclopentylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine
SMILESCOc1ccc(CNc2nc(N3CCN(C4CCCC4)CC3)c3ncn(CCCN4CCCC4)c3n2)cc1
InChIInChI=1S/C29H42N8O/c1-38-25-11-9-23(10-12-25)21-30-29-32-27(36-19-17-35(18-20-36)24-7-2-3-8-24)26-28(33-29)37(22-31-26)16-6-15-34-13-4-5-14-34/h9-12,22,24H,2-8,13-21H2,1H3,(H,30,32,33)
InChIKeyHSYRVVSAGVVWSV-UHFFFAOYSA-N
XLogP4.00
TPSA74.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.71
LogP ≤ 54.00
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)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine?
The IUPAC name of 6-(4-cyclopentylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine (CID 142588370) is 6-(4-cyclopentylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine.
What is the SMILES notation for 6-(4-cyclopentylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine?
The canonical SMILES for 6-(4-cyclopentylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine is COc1ccc(CNc2nc(N3CCN(C4CCCC4)CC3)c3ncn(CCCN4CCCC4)c3n2)cc1.
What is the InChIKey of 6-(4-cyclopentylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine?
The InChIKey is HSYRVVSAGVVWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8O/c1-38-25-11-9-23(10-12-25)21-30-29-32-27(36-19-17-35(18-20-36)24-7-2-3-8-24)26-28(33-29)37(22-31-26)16-6-15-34-13-4-5-14-34/h9-12,22,24H,2-8,13-21H2,1H3,(H,30,32,33).
What are the key properties of 6-(4-cyclopentylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine?
6-(4-cyclopentylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine has a molecular weight of 518.71 g/mol, XLogP of 4.00, 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)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine is sourced from PubChem (CID 142588370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).