3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

C19H17N7O2 — CID 59846346

IUPAC3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCCOCC5)c4n3)c2c1
InChIInChI=1S/C19H17N7O2/c20-9-12-3-4-14-16(8-12)25(11-22-14)18-21-10-15-17(24-18)26(19(27)23-15)13-2-1-6-28-7-5-13/h3-4,8,10-11,13H,1-2,5-7H2,(H,23,27)
InChIKeyNVBIRXWWWRAFFE-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.07
Rot. Bonds2

About 3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 59846346) has the molecular formula C19H17N7O2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
PubChem CID59846346
Molecular FormulaC19H17N7O2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Name3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCCOCC5)c4n3)c2c1
InChIInChI=1S/C19H17N7O2/c20-9-12-3-4-14-16(8-12)25(11-22-14)18-21-10-15-17(24-18)26(19(27)23-15)13-2-1-6-28-7-5-13/h3-4,8,10-11,13H,1-2,5-7H2,(H,23,27)
InChIKeyNVBIRXWWWRAFFE-UHFFFAOYSA-N
XLogP2.07
TPSA114.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122
3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 143947828
3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 66970507
3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 70798193
3-[9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 66970460
3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
CID 71096604
3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
CID 24955117
3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
CID 24954756
3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59727033
2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one
CID 59846584
tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate
CID 24831817
3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59726921

Frequently Asked Questions

What is the IUPAC name of 3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (CID 59846346) is 3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCCOCC5)c4n3)c2c1.
What is the InChIKey of 3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is NVBIRXWWWRAFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2/c20-9-12-3-4-14-16(8-12)25(11-22-14)18-21-10-15-17(24-18)26(19(27)23-15)13-2-1-6-28-7-5-13/h3-4,8,10-11,13H,1-2,5-7H2,(H,23,27).
What are the key properties of 3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 375.39 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 59846346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).