2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide

C18H22N6O2 — CID 44601528

IUPAC2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C18H22N6O2/c1-26-9-5-8-19-15(25)11-24-13-23-16-17(21-12-22-18(16)24)20-10-14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,19,25)(H,20,21,22)
InChIKeyPWQYHBKMDBPHBN-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.59
Rot. Bonds9

About 2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide

2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 44601528) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide
PubChem CID44601528
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C18H22N6O2/c1-26-9-5-8-19-15(25)11-24-13-23-16-17(21-12-22-18(16)24)20-10-14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,19,25)(H,20,21,22)
InChIKeyPWQYHBKMDBPHBN-UHFFFAOYSA-N
XLogP1.59
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.59
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-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide (CID 44601528) is 2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21.
What is the InChIKey of 2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is PWQYHBKMDBPHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-26-9-5-8-19-15(25)11-24-13-23-16-17(21-12-22-18(16)24)20-10-14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,19,25)(H,20,21,22).
What are the key properties of 2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide?
2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 354.41 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzylamino)purin-9-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 44601528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).