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

C15H24N6O2 — CID 53324248

IUPAC2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(NC(C)C)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C15H24N6O2/c1-4-5-6-7-16-15-19-13(18-10(2)3)12-14(20-15)21(9-17-12)8-11(22)23/h9-10H,4-8H2,1-3H3,(H,22,23)(H2,16,18,19,20)
InChIKeyHITTVEUIISTFNR-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.33
Rot. Bonds9

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

2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid (PubChem CID 53324248) has the molecular formula C15H24N6O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid
PubChem CID53324248
Molecular FormulaC15H24N6O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(NC(C)C)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C15H24N6O2/c1-4-5-6-7-16-15-19-13(18-10(2)3)12-14(20-15)21(9-17-12)8-11(22)23/h9-10H,4-8H2,1-3H3,(H,22,23)(H2,16,18,19,20)
InChIKeyHITTVEUIISTFNR-UHFFFAOYSA-N
XLogP2.33
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.33
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-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid (CID 53324248) is 2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid is CCCCCNc1nc(NC(C)C)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid?
The InChIKey is HITTVEUIISTFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2/c1-4-5-6-7-16-15-19-13(18-10(2)3)12-14(20-15)21(9-17-12)8-11(22)23/h9-10H,4-8H2,1-3H3,(H,22,23)(H2,16,18,19,20).
What are the key properties of 2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid?
2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid has a molecular weight of 320.40 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53324248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).