2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid

C18H28N6O2 — CID 53317800

IUPAC2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(NC2CCCCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C18H28N6O2/c1-2-3-7-10-19-18-22-16(21-13-8-5-4-6-9-13)15-17(23-18)24(12-20-15)11-14(25)26/h12-13H,2-11H2,1H3,(H,25,26)(H2,19,21,22,23)
InChIKeyXNVAKTRDLDBLKW-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.26
Rot. Bonds9

About 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid

2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid (PubChem CID 53317800) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid
PubChem CID53317800
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(NC2CCCCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C18H28N6O2/c1-2-3-7-10-19-18-22-16(21-13-8-5-4-6-9-13)15-17(23-18)24(12-20-15)11-14(25)26/h12-13H,2-11H2,1H3,(H,25,26)(H2,19,21,22,23)
InChIKeyXNVAKTRDLDBLKW-UHFFFAOYSA-N
XLogP3.26
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid (CID 53317800) is 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid is CCCCCNc1nc(NC2CCCCC2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The InChIKey is XNVAKTRDLDBLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-2-3-7-10-19-18-22-16(21-13-8-5-4-6-9-13)15-17(23-18)24(12-20-15)11-14(25)26/h12-13H,2-11H2,1H3,(H,25,26)(H2,19,21,22,23).
What are the key properties of 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid?
2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid has a molecular weight of 360.46 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53317800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).