2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol

C21H20N6O — CID 161487639

IUPAC2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol
SMILES[H]/N=C(\CO)c1nc(-c2ccc(C)cc2)nc2c1nc(N)n2-c1ccccc1C
InChIInChI=1S/C21H20N6O/c1-12-7-9-14(10-8-12)19-24-17(15(22)11-28)18-20(26-19)27(21(23)25-18)16-6-4-3-5-13(16)2/h3-10,22,28H,11H2,1-2H3,(H2,23,25)/b22-15+
InChIKeyUPWCKHKKOHYCBO-PXLXIMEGSA-N
MW372.43 g/mol
LogP3.04
Rot. Bonds4

About 2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol

2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol (PubChem CID 161487639) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol.

Molecular Properties

Compound Name2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol
PubChem CID161487639
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol
SMILES[H]/N=C(\CO)c1nc(-c2ccc(C)cc2)nc2c1nc(N)n2-c1ccccc1C
InChIInChI=1S/C21H20N6O/c1-12-7-9-14(10-8-12)19-24-17(15(22)11-28)18-20(26-19)27(21(23)25-18)16-6-4-3-5-13(16)2/h3-10,22,28H,11H2,1-2H3,(H2,23,25)/b22-15+
InChIKeyUPWCKHKKOHYCBO-PXLXIMEGSA-N
XLogP3.04
TPSA113.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid
CID 159026767
5-methyl-1-(2-methylphenyl)benzimidazol-2-amine
CID 43661880
2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine
CID 159872953
5-methyl-3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-amine
CID 81138231
2-amino-1-(2-methylphenyl)benzimidazole-4-carbonitrile
CID 104718715
2-amino-1-(2-methylphenyl)benzimidazol-5-ol
CID 84799586
N',N',8-trimethyl-2-(4-methylphenyl)-9-phenylpurine-6-carbohydrazide
CID 159390213
3-(chloromethyl)-4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 83968157
N-(2-methylphenyl)-2-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395894
2-(4-methylphenyl)-4,6-diphenyl-1,3,5-triazine;10-(2-methylphenyl)phenothiazine
CID 144918505
1-(2-methylphenyl)-5-(4-methylphenyl)-N-phenyl-1,2,4-triazole-3-carboxamide
CID 14904628
4-amino-3-(2-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 3656404

Frequently Asked Questions

What is the IUPAC name of 2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol?
The IUPAC name of 2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol (CID 161487639) is 2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol.
What is the SMILES notation for 2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol?
The canonical SMILES for 2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol is [H]/N=C(\CO)c1nc(-c2ccc(C)cc2)nc2c1nc(N)n2-c1ccccc1C.
What is the InChIKey of 2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol?
The InChIKey is UPWCKHKKOHYCBO-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H20N6O/c1-12-7-9-14(10-8-12)19-24-17(15(22)11-28)18-20(26-19)27(21(23)25-18)16-6-4-3-5-13(16)2/h3-10,22,28H,11H2,1-2H3,(H2,23,25)/b22-15+.
What are the key properties of 2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol?
2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol has a molecular weight of 372.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol is sourced from PubChem (CID 161487639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).