3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile

C26H23N7O3 — CID 59726921

IUPAC3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
SMILESCOc1cccc(Cn2c(=O)n(C3CCOCC3)c3nc(-n4cnc5ccc(C#N)cc54)ncc32)c1
InChIInChI=1S/C26H23N7O3/c1-35-20-4-2-3-18(11-20)15-31-23-14-28-25(32-16-29-21-6-5-17(13-27)12-22(21)32)30-24(23)33(26(31)34)19-7-9-36-10-8-19/h2-6,11-12,14,16,19H,7-10,15H2,1H3
InChIKeyJOWRLVKUQVBGHM-UHFFFAOYSA-N
MW481.52 g/mol
LogP3.21
Rot. Bonds5

About 3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile

3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 59726921) has the molecular formula C26H23N7O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is 3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
PubChem CID59726921
Molecular FormulaC26H23N7O3
Molecular Weight481.52 g/mol
Exact Mass481.19
IUPAC Name3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
SMILESCOc1cccc(Cn2c(=O)n(C3CCOCC3)c3nc(-n4cnc5ccc(C#N)cc54)ncc32)c1
InChIInChI=1S/C26H23N7O3/c1-35-20-4-2-3-18(11-20)15-31-23-14-28-25(32-16-29-21-6-5-17(13-27)12-22(21)32)30-24(23)33(26(31)34)19-7-9-36-10-8-19/h2-6,11-12,14,16,19H,7-10,15H2,1H3
InChIKeyJOWRLVKUQVBGHM-UHFFFAOYSA-N
XLogP3.21
TPSA112.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (CID 59726921) is 3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is COc1cccc(Cn2c(=O)n(C3CCOCC3)c3nc(-n4cnc5ccc(C#N)cc54)ncc32)c1.
What is the InChIKey of 3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is JOWRLVKUQVBGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O3/c1-35-20-4-2-3-18(11-20)15-31-23-14-28-25(32-16-29-21-6-5-17(13-27)12-22(21)32)30-24(23)33(26(31)34)19-7-9-36-10-8-19/h2-6,11-12,14,16,19H,7-10,15H2,1H3.
What are the key properties of 3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 481.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 59726921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).