8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane

C22H34N6O2 — CID 142220993

IUPAC8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane
SMILESCC.Cc1ccccc1Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C.NC1CCCCC1
InChIInChI=1S/C14H15N5O2.C6H13N.C2H6/c1-8-5-3-4-6-9(8)7-19-10-11(16-13(19)15)18(2)14(21)17-12(10)20;7-6-4-2-1-3-5-6;1-2/h3-6H,7H2,1-2H3,(H2,15,16)(H,17,20,21);6H,1-5,7H2;1-2H3
InChIKeyNSVZHCNXTRSVKW-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.67
Rot. Bonds2

About 8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane

8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane (PubChem CID 142220993) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane.

Molecular Properties

Compound Name8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane
PubChem CID142220993
Molecular FormulaC22H34N6O2
Molecular Weight414.55 g/mol
Exact Mass414.27
IUPAC Name8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane
SMILESCC.Cc1ccccc1Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C.NC1CCCCC1
InChIInChI=1S/C14H15N5O2.C6H13N.C2H6/c1-8-5-3-4-6-9(8)7-19-10-11(16-13(19)15)18(2)14(21)17-12(10)20;7-6-4-2-1-3-5-6;1-2/h3-6H,7H2,1-2H3,(H2,15,16)(H,17,20,21);6H,1-5,7H2;1-2H3
InChIKeyNSVZHCNXTRSVKW-UHFFFAOYSA-N
XLogP2.67
TPSA124.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16856674
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141
8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16619049
cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 131665677
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
3-methyl-7-[(2-methylphenyl)methyl]-8-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]purine-2,6-dione
CID 7424894
8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66485201
3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16803120
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylpropyl)purine-2,6-dione
CID 4972545
8-amino-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 71946934
3-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 7137174
8-amino-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 787610

Frequently Asked Questions

What is the IUPAC name of 8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane?
The IUPAC name of 8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane (CID 142220993) is 8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane.
What is the SMILES notation for 8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane?
The canonical SMILES for 8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane is CC.Cc1ccccc1Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C.NC1CCCCC1.
What is the InChIKey of 8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane?
The InChIKey is NSVZHCNXTRSVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2.C6H13N.C2H6/c1-8-5-3-4-6-9(8)7-19-10-11(16-13(19)15)18(2)14(21)17-12(10)20;7-6-4-2-1-3-5-6;1-2/h3-6H,7H2,1-2H3,(H2,15,16)(H,17,20,21);6H,1-5,7H2;1-2H3.
What are the key properties of 8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane?
8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane has a molecular weight of 414.55 g/mol, XLogP of 2.67, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane is sourced from PubChem (CID 142220993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).