2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid

C20H26N6O2 — CID 53319028

IUPAC2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C20H26N6O2/c1-3-4-8-11-21-20-23-18(25(2)12-15-9-6-5-7-10-15)17-19(24-20)26(14-22-17)13-16(27)28/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,27,28)(H,21,23,24)
InChIKeyJHCGVVUQBKIVMM-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.15
Rot. Bonds10

About 2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid

2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid (PubChem CID 53319028) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid
PubChem CID53319028
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C20H26N6O2/c1-3-4-8-11-21-20-23-18(25(2)12-15-9-6-5-7-10-15)17-19(24-20)26(14-22-17)13-16(27)28/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,27,28)(H,21,23,24)
InChIKeyJHCGVVUQBKIVMM-UHFFFAOYSA-N
XLogP3.15
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
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-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid (CID 53319028) is 2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid is CCCCCNc1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid?
The InChIKey is JHCGVVUQBKIVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-3-4-8-11-21-20-23-18(25(2)12-15-9-6-5-7-10-15)17-19(24-20)26(14-22-17)13-16(27)28/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,27,28)(H,21,23,24).
What are the key properties of 2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid?
2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid has a molecular weight of 382.47 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53319028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).