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

C25H21N7O — CID 24954756

IUPAC3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
SMILESCc1cccc(-c2nc3cnc(-n4cnc5ccc(C#N)cc54)nc3n2C2CCOCC2)c1
InChIInChI=1S/C25H21N7O/c1-16-3-2-4-18(11-16)23-29-21-14-27-25(30-24(21)32(23)19-7-9-33-10-8-19)31-15-28-20-6-5-17(13-26)12-22(20)31/h2-6,11-12,14-15,19H,7-10H2,1H3
InChIKeyMVTJNQQMUTTXTO-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.36
Rot. Bonds3

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

3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 24954756) has the molecular formula C25H21N7O and a molecular weight of 435.49 g/mol. Its IUPAC name is 3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
PubChem CID24954756
Molecular FormulaC25H21N7O
Molecular Weight435.49 g/mol
Exact Mass435.18
IUPAC Name3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
SMILESCc1cccc(-c2nc3cnc(-n4cnc5ccc(C#N)cc54)nc3n2C2CCOCC2)c1
InChIInChI=1S/C25H21N7O/c1-16-3-2-4-18(11-16)23-29-21-14-27-25(30-24(21)32(23)19-7-9-33-10-8-19)31-15-28-20-6-5-17(13-26)12-22(20)31/h2-6,11-12,14-15,19H,7-10H2,1H3
InChIKeyMVTJNQQMUTTXTO-UHFFFAOYSA-N
XLogP4.36
TPSA94.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile (CID 24954756) is 3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile is Cc1cccc(-c2nc3cnc(-n4cnc5ccc(C#N)cc54)nc3n2C2CCOCC2)c1.
What is the InChIKey of 3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is MVTJNQQMUTTXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O/c1-16-3-2-4-18(11-16)23-29-21-14-27-25(30-24(21)32(23)19-7-9-33-10-8-19)31-15-28-20-6-5-17(13-26)12-22(20)31/h2-6,11-12,14-15,19H,7-10H2,1H3.
What are the key properties of 3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile?
3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 435.49 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 24954756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).