2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine

C18H12N6 — CID 89475023

IUPAC2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine
SMILESc1nc2ccc(-c3ccc(-c4ncc5[nH]cnc5n4)cc3)cc2[nH]1
InChIInChI=1S/C18H12N6/c1-3-12(17-19-8-16-18(24-17)23-10-22-16)4-2-11(1)13-5-6-14-15(7-13)21-9-20-14/h1-10H,(H,20,21)(H,19,22,23,24)
InChIKeyWSMGELNJCJHYQV-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.56
Rot. Bonds2

About 2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine

2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine (PubChem CID 89475023) has the molecular formula C18H12N6 and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine.

Molecular Properties

Compound Name2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine
PubChem CID89475023
Molecular FormulaC18H12N6
Molecular Weight312.34 g/mol
Exact Mass312.11
IUPAC Name2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine
SMILESc1nc2ccc(-c3ccc(-c4ncc5[nH]cnc5n4)cc3)cc2[nH]1
InChIInChI=1S/C18H12N6/c1-3-12(17-19-8-16-18(24-17)23-10-22-16)4-2-11(1)13-5-6-14-15(7-13)21-9-20-14/h1-10H,(H,20,21)(H,19,22,23,24)
InChIKeyWSMGELNJCJHYQV-UHFFFAOYSA-N
XLogP3.56
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine?
The IUPAC name of 2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine (CID 89475023) is 2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine.
What is the SMILES notation for 2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine?
The canonical SMILES for 2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine is c1nc2ccc(-c3ccc(-c4ncc5[nH]cnc5n4)cc3)cc2[nH]1.
What is the InChIKey of 2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine?
The InChIKey is WSMGELNJCJHYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6/c1-3-12(17-19-8-16-18(24-17)23-10-22-16)4-2-11(1)13-5-6-14-15(7-13)21-9-20-14/h1-10H,(H,20,21)(H,19,22,23,24).
What are the key properties of 2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine?
2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine has a molecular weight of 312.34 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3H-benzimidazol-5-yl)phenyl]-7H-purine is sourced from PubChem (CID 89475023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).