6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine

C17H17ClN6 — CID 89304381

IUPAC6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine
SMILESCCCCn1cnc2cc(-c3nc(Cl)nc4c3ncn4C)ccc21
InChIInChI=1S/C17H17ClN6/c1-3-4-7-24-10-19-12-8-11(5-6-13(12)24)14-15-16(22-17(18)21-14)23(2)9-20-15/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyZTTSXJWGLVKPMW-UHFFFAOYSA-N
MW340.82 g/mol
LogP3.83
Rot. Bonds4

About 6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine

6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine (PubChem CID 89304381) has the molecular formula C17H17ClN6 and a molecular weight of 340.82 g/mol. Its IUPAC name is 6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine.

Molecular Properties

Compound Name6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine
PubChem CID89304381
Molecular FormulaC17H17ClN6
Molecular Weight340.82 g/mol
Exact Mass340.12
IUPAC Name6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine
SMILESCCCCn1cnc2cc(-c3nc(Cl)nc4c3ncn4C)ccc21
InChIInChI=1S/C17H17ClN6/c1-3-4-7-24-10-19-12-8-11(5-6-13(12)24)14-15-16(22-17(18)21-14)23(2)9-20-15/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyZTTSXJWGLVKPMW-UHFFFAOYSA-N
XLogP3.83
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.82
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine?
The IUPAC name of 6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine (CID 89304381) is 6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine.
What is the SMILES notation for 6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine?
The canonical SMILES for 6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine is CCCCn1cnc2cc(-c3nc(Cl)nc4c3ncn4C)ccc21.
What is the InChIKey of 6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine?
The InChIKey is ZTTSXJWGLVKPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6/c1-3-4-7-24-10-19-12-8-11(5-6-13(12)24)14-15-16(22-17(18)21-14)23(2)9-20-15/h5-6,8-10H,3-4,7H2,1-2H3.
What are the key properties of 6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine?
6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine has a molecular weight of 340.82 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine is sourced from PubChem (CID 89304381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).