3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile

C17H17N5 — CID 59743879

IUPAC3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile
SMILESCn1c(-c2cccc(C#N)c2)nc2c(C(C)(C)C)ncnc21
InChIInChI=1S/C17H17N5/c1-17(2,3)14-13-16(20-10-19-14)22(4)15(21-13)12-7-5-6-11(8-12)9-18/h5-8,10H,1-4H3
InChIKeyNXCWDSDZCYWGFI-UHFFFAOYSA-N
MW291.36 g/mol
LogP3.20
Rot. Bonds1

About 3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile

3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile (PubChem CID 59743879) has the molecular formula C17H17N5 and a molecular weight of 291.36 g/mol. Its IUPAC name is 3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile.

Molecular Properties

Compound Name3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile
PubChem CID59743879
Molecular FormulaC17H17N5
Molecular Weight291.36 g/mol
Exact Mass291.15
IUPAC Name3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile
SMILESCn1c(-c2cccc(C#N)c2)nc2c(C(C)(C)C)ncnc21
InChIInChI=1S/C17H17N5/c1-17(2,3)14-13-16(20-10-19-14)22(4)15(21-13)12-7-5-6-11(8-12)9-18/h5-8,10H,1-4H3
InChIKeyNXCWDSDZCYWGFI-UHFFFAOYSA-N
XLogP3.20
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile
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4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile
CID 172597002
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
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3-[5-(3-cyanophenyl)thiophen-2-yl]benzonitrile
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2-(3-fluorophenyl)-1-methylbenzimidazole-5-carbonitrile
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3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile
CID 63992519
3-(6-amino-4-methyl-3-pyridinyl)benzonitrile
CID 79020234
3-(2-methyl-6-propan-2-ylpyrimidin-4-yl)benzonitrile
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3-(6-chloropyrimidin-4-yl)benzonitrile
CID 19988636
3-(3-methyl-4-propan-2-ylphenyl)benzonitrile
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3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile
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2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylic acid
CID 131988138

Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile?
The IUPAC name of 3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile (CID 59743879) is 3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile.
What is the SMILES notation for 3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile?
The canonical SMILES for 3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile is Cn1c(-c2cccc(C#N)c2)nc2c(C(C)(C)C)ncnc21.
What is the InChIKey of 3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile?
The InChIKey is NXCWDSDZCYWGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5/c1-17(2,3)14-13-16(20-10-19-14)22(4)15(21-13)12-7-5-6-11(8-12)9-18/h5-8,10H,1-4H3.
What are the key properties of 3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile?
3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile has a molecular weight of 291.36 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile is sourced from PubChem (CID 59743879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).