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

C17H26N6O2 — CID 53324420

IUPAC2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(NC2CCCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C17H26N6O2/c1-2-3-6-9-18-17-21-15(20-12-7-4-5-8-12)14-16(22-17)23(11-19-14)10-13(24)25/h11-12H,2-10H2,1H3,(H,24,25)(H2,18,20,21,22)
InChIKeyFWIWGFXQFAOMSC-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.87
Rot. Bonds9

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

2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid (PubChem CID 53324420) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid
PubChem CID53324420
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(NC2CCCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C17H26N6O2/c1-2-3-6-9-18-17-21-15(20-12-7-4-5-8-12)14-16(22-17)23(11-19-14)10-13(24)25/h11-12H,2-10H2,1H3,(H,24,25)(H2,18,20,21,22)
InChIKeyFWIWGFXQFAOMSC-UHFFFAOYSA-N
XLogP2.87
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.87
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-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid (CID 53324420) is 2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid is CCCCCNc1nc(NC2CCCC2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The InChIKey is FWIWGFXQFAOMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-2-3-6-9-18-17-21-15(20-12-7-4-5-8-12)14-16(22-17)23(11-19-14)10-13(24)25/h11-12H,2-10H2,1H3,(H,24,25)(H2,18,20,21,22).
What are the key properties of 2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid?
2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid has a molecular weight of 346.44 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53324420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).