N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine

C16H17N7O — CID 39771137

IUPACN-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine
SMILESCOc1ccc2nc(CCN(C)c3ncnc4nc[nH]c34)[nH]c2c1
InChIInChI=1S/C16H17N7O/c1-23(16-14-15(18-8-17-14)19-9-20-16)6-5-13-21-11-4-3-10(24-2)7-12(11)22-13/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)(H,17,18,19,20)
InChIKeyXXZVYUMEEAMIRR-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.92
Rot. Bonds5

About N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine

N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine (PubChem CID 39771137) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine.

Molecular Properties

Compound NameN-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine
PubChem CID39771137
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC NameN-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine
SMILESCOc1ccc2nc(CCN(C)c3ncnc4nc[nH]c34)[nH]c2c1
InChIInChI=1S/C16H17N7O/c1-23(16-14-15(18-8-17-14)19-9-20-16)6-5-13-21-11-4-3-10(24-2)7-12(11)22-13/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)(H,17,18,19,20)
InChIKeyXXZVYUMEEAMIRR-UHFFFAOYSA-N
XLogP1.92
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine?
The IUPAC name of N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine (CID 39771137) is N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine.
What is the SMILES notation for N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine?
The canonical SMILES for N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine is COc1ccc2nc(CCN(C)c3ncnc4nc[nH]c34)[nH]c2c1.
What is the InChIKey of N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine?
The InChIKey is XXZVYUMEEAMIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-23(16-14-15(18-8-17-14)19-9-20-16)6-5-13-21-11-4-3-10(24-2)7-12(11)22-13/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)(H,17,18,19,20).
What are the key properties of N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine?
N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine has a molecular weight of 323.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-7H-purin-6-amine is sourced from PubChem (CID 39771137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).