3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile

C22H25N8O3+ — CID 147820768

IUPAC3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3nc(N4CCOCC4)c4c(n3)N(C3CCOCC3)C(O)[NH2+]4)c2c1
InChIInChI=1S/C22H24N8O3/c23-12-14-1-2-16-17(11-14)29(13-24-16)21-26-19(28-5-9-33-10-6-28)18-20(27-21)30(22(31)25-18)15-3-7-32-8-4-15/h1-2,11,13,15,22,25,31H,3-10H2/p+1
InChIKeyHPERXILLDZTZNK-UHFFFAOYSA-O
MW449.50 g/mol
LogP-0.01
Rot. Bonds3

About 3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile

3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile (PubChem CID 147820768) has the molecular formula C22H25N8O3+ and a molecular weight of 449.50 g/mol. Its IUPAC name is 3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile
PubChem CID147820768
Molecular FormulaC22H25N8O3+
Molecular Weight449.50 g/mol
Exact Mass449.20
IUPAC Name3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3nc(N4CCOCC4)c4c(n3)N(C3CCOCC3)C(O)[NH2+]4)c2c1
InChIInChI=1S/C22H24N8O3/c23-12-14-1-2-16-17(11-14)29(13-24-16)21-26-19(28-5-9-33-10-6-28)18-20(27-21)30(22(31)25-18)15-3-7-32-8-4-15/h1-2,11,13,15,22,25,31H,3-10H2/p+1
InChIKeyHPERXILLDZTZNK-UHFFFAOYSA-O
XLogP-0.01
TPSA129.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 143947828
3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
CID 71096604
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-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
2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile
CID 104715476
3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile
CID 122422823
3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile
CID 113444337
1-[[2-(benzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile (CID 147820768) is 3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(-c3nc(N4CCOCC4)c4c(n3)N(C3CCOCC3)C(O)[NH2+]4)c2c1.
What is the InChIKey of 3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is HPERXILLDZTZNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N8O3/c23-12-14-1-2-16-17(11-14)29(13-24-16)21-26-19(28-5-9-33-10-6-28)18-20(27-21)30(22(31)25-18)15-3-7-32-8-4-15/h1-2,11,13,15,22,25,31H,3-10H2/p+1.
What are the key properties of 3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile?
3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 449.50 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 147820768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).