3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile

C24H20N8O2 — CID 71096604

IUPAC3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4Cc3ccncc3)c2c1
InChIInChI=1S/C24H20N8O2/c25-12-17-1-2-19-20(11-17)31(15-28-19)23-27-13-21-22(29-23)32(18-5-9-34-10-6-18)24(33)30(21)14-16-3-7-26-8-4-16/h1-4,7-8,11,13,15,18H,5-6,9-10,14H2
InChIKeyNIDYTHCMACIRSS-UHFFFAOYSA-N
MW452.48 g/mol
LogP2.60
Rot. Bonds4

About 3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile

3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 71096604) has the molecular formula C24H20N8O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
PubChem CID71096604
Molecular FormulaC24H20N8O2
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4Cc3ccncc3)c2c1
InChIInChI=1S/C24H20N8O2/c25-12-17-1-2-19-20(11-17)31(15-28-19)23-27-13-21-22(29-23)32(18-5-9-34-10-6-18)24(33)30(21)14-16-3-7-26-8-4-16/h1-4,7-8,11,13,15,18H,5-6,9-10,14H2
InChIKeyNIDYTHCMACIRSS-UHFFFAOYSA-N
XLogP2.60
TPSA116.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59727033
3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59726921
3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 59846346
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
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine
CID 59704914
3-[9-[(4R)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 71096612
3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 143788389
3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 143947828
tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate
CID 59726882
N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide
CID 59727076
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122

Frequently Asked Questions

What is the IUPAC name of 3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile (CID 71096604) is 3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4Cc3ccncc3)c2c1.
What is the InChIKey of 3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is NIDYTHCMACIRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N8O2/c25-12-17-1-2-19-20(11-17)31(15-28-19)23-27-13-21-22(29-23)32(18-5-9-34-10-6-18)24(33)30(21)14-16-3-7-26-8-4-16/h1-4,7-8,11,13,15,18H,5-6,9-10,14H2.
What are the key properties of 3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile?
3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 452.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71096604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).