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

C19H24N6O2 — CID 53320434

IUPAC2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C19H24N6O2/c1-2-3-7-10-20-19-23-17(21-11-14-8-5-4-6-9-14)16-18(24-19)25(13-22-16)12-15(26)27/h4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,26,27)(H2,20,21,23,24)
InChIKeyHKKLAYUXWSNEDC-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.13
Rot. Bonds10

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

2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid (PubChem CID 53320434) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid
PubChem CID53320434
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C19H24N6O2/c1-2-3-7-10-20-19-23-17(21-11-14-8-5-4-6-9-14)16-18(24-19)25(13-22-16)12-15(26)27/h4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,26,27)(H2,20,21,23,24)
InChIKeyHKKLAYUXWSNEDC-UHFFFAOYSA-N
XLogP3.13
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.13
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-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid (CID 53320434) is 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid is CCCCCNc1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The InChIKey is HKKLAYUXWSNEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-2-3-7-10-20-19-23-17(21-11-14-8-5-4-6-9-14)16-18(24-19)25(13-22-16)12-15(26)27/h4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,26,27)(H2,20,21,23,24).
What are the key properties of 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid?
2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid has a molecular weight of 368.44 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53320434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).