3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile

C25H21N7O2 — CID 24955117

IUPAC3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
SMILESCOc1ccc(-c2nc3cnc(-n4cnc5ccc(C#N)cc54)nc3n2C2CCOCC2)cc1
InChIInChI=1S/C25H21N7O2/c1-33-19-5-3-17(4-6-19)23-29-21-14-27-25(30-24(21)32(23)18-8-10-34-11-9-18)31-15-28-20-7-2-16(13-26)12-22(20)31/h2-7,12,14-15,18H,8-11H2,1H3
InChIKeyZPQAVPGUCQCUSD-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.06
Rot. Bonds4

About 3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile

3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 24955117) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
PubChem CID24955117
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
SMILESCOc1ccc(-c2nc3cnc(-n4cnc5ccc(C#N)cc54)nc3n2C2CCOCC2)cc1
InChIInChI=1S/C25H21N7O2/c1-33-19-5-3-17(4-6-19)23-29-21-14-27-25(30-24(21)32(23)18-8-10-34-11-9-18)31-15-28-20-7-2-16(13-26)12-22(20)31/h2-7,12,14-15,18H,8-11H2,1H3
InChIKeyZPQAVPGUCQCUSD-UHFFFAOYSA-N
XLogP4.06
TPSA103.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
CID 24954756
3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59726921
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine
CID 59704914
2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine
CID 59705009
3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 59846346
8-(3-bromophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine
CID 59705025
3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
CID 71096604
3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59727033
2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine
CID 59704991
3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 143947828
3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile
CID 147820768
tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate
CID 24831817

Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile (CID 24955117) is 3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile is COc1ccc(-c2nc3cnc(-n4cnc5ccc(C#N)cc54)nc3n2C2CCOCC2)cc1.
What is the InChIKey of 3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is ZPQAVPGUCQCUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-33-19-5-3-17(4-6-19)23-29-21-14-27-25(30-24(21)32(23)18-8-10-34-11-9-18)31-15-28-20-7-2-16(13-26)12-22(20)31/h2-7,12,14-15,18H,8-11H2,1H3.
What are the key properties of 3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile?
3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 451.49 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 24955117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).