2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine

C18H13N7 — CID 59846385

IUPAC2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine
SMILESc1ccc2c(c1)ncn2-c1ncc2ncn(Cc3ccncc3)c2n1
InChIInChI=1S/C18H13N7/c1-2-4-16-14(3-1)22-12-25(16)18-20-9-15-17(23-18)24(11-21-15)10-13-5-7-19-8-6-13/h1-9,11-12H,10H2
InChIKeyYRSMHFQXWYEKOF-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.61
Rot. Bonds3

About 2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine

2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine (PubChem CID 59846385) has the molecular formula C18H13N7 and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine
PubChem CID59846385
Molecular FormulaC18H13N7
Molecular Weight327.35 g/mol
Exact Mass327.12
IUPAC Name2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine
SMILESc1ccc2c(c1)ncn2-c1ncc2ncn(Cc3ccncc3)c2n1
InChIInChI=1S/C18H13N7/c1-2-4-16-14(3-1)22-12-25(16)18-20-9-15-17(23-18)24(11-21-15)10-13-5-7-19-8-6-13/h1-9,11-12H,10H2
InChIKeyYRSMHFQXWYEKOF-UHFFFAOYSA-N
XLogP2.61
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine?
The IUPAC name of 2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine (CID 59846385) is 2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine.
What is the SMILES notation for 2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine?
The canonical SMILES for 2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine is c1ccc2c(c1)ncn2-c1ncc2ncn(Cc3ccncc3)c2n1.
What is the InChIKey of 2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine?
The InChIKey is YRSMHFQXWYEKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7/c1-2-4-16-14(3-1)22-12-25(16)18-20-9-15-17(23-18)24(11-21-15)10-13-5-7-19-8-6-13/h1-9,11-12H,10H2.
What are the key properties of 2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine?
2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine has a molecular weight of 327.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-9-(pyridin-4-ylmethyl)purine is sourced from PubChem (CID 59846385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).