1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea

C22H34N8O2 — CID 90333082

IUPAC1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)c1nc(NCCC2CCC2)c2c(ncn2CC2CCC(C)CC2)n1
InChIInChI=1S/C22H34N8O2/c1-14-6-8-16(9-7-14)12-30-13-25-19-17(30)18(24-11-10-15-4-3-5-15)26-20(27-19)21(31)28-29-22(32)23-2/h13-16H,3-12H2,1-2H3,(H,28,31)(H2,23,29,32)(H,24,26,27)
InChIKeyVYKZRLIQBRYHBV-UHFFFAOYSA-N
MW442.57 g/mol
LogP2.83
Rot. Bonds7

About 1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea

1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea (PubChem CID 90333082) has the molecular formula C22H34N8O2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea.

Molecular Properties

Compound Name1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea
PubChem CID90333082
Molecular FormulaC22H34N8O2
Molecular Weight442.57 g/mol
Exact Mass442.28
IUPAC Name1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)c1nc(NCCC2CCC2)c2c(ncn2CC2CCC(C)CC2)n1
InChIInChI=1S/C22H34N8O2/c1-14-6-8-16(9-7-14)12-30-13-25-19-17(30)18(24-11-10-15-4-3-5-15)26-20(27-19)21(31)28-29-22(32)23-2/h13-16H,3-12H2,1-2H3,(H,28,31)(H2,23,29,32)(H,24,26,27)
InChIKeyVYKZRLIQBRYHBV-UHFFFAOYSA-N
XLogP2.83
TPSA125.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea with MolForge

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Launch Full Analysis

Related Compounds

6-{[(1R)-1-cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl)methyl]-7H-purine-2-carboxylic acid
CID 77847382
6-{[(1R)-1-cyclobutylethyl]amino}-N-(dimethylsulfamoyl)-7-[(trans-4-methylcyclohexyl)methyl]-7H-purine-2-carboxamide
CID 77847384
1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-1-methylurea
CID 90333081
6-(2-Cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide
CID 90333301
6-(((R)-1-cyclobutylethyl)amino)-7-(((trans)-4-methylcyclohexyl)methyl)-7H-purine-2-carbohydrazide
CID 90333303
5-(6-{[(1R)-1-cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl)methyl]-7H-purin-2-yl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 90338229
6-(cyclobutylmethylamino)-7-(cyclohexylmethyl)-N-(dimethylsulfamoyl)purine-2-carboxamide
CID 90338243
6-(((R)-1-cyclobutylethyl)amino)-8-cyclohexyl-7-((trans-4-methylcyclohexyl)methyl)-7H-purine-2-carboxamide
CID 118558833
2-(6-(((R)-1-cyclobutylethyl)amino)-7-(((trans)-4-methylcyclohexyl)methyl)-7H-purine-2-carbonyl)-N-methylhydrazinecarboxamide
CID 118590243
6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide
CID 123164234
6-(1-Cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123265243
3-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
CID 123828504

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea?
The IUPAC name of 1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea (CID 90333082) is 1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea.
What is the SMILES notation for 1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea?
The canonical SMILES for 1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea is CNC(=O)NNC(=O)c1nc(NCCC2CCC2)c2c(ncn2CC2CCC(C)CC2)n1.
What is the InChIKey of 1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea?
The InChIKey is VYKZRLIQBRYHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N8O2/c1-14-6-8-16(9-7-14)12-30-13-25-19-17(30)18(24-11-10-15-4-3-5-15)26-20(27-19)21(31)28-29-22(32)23-2/h13-16H,3-12H2,1-2H3,(H,28,31)(H2,23,29,32)(H,24,26,27).
What are the key properties of 1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea?
1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea has a molecular weight of 442.57 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea is sourced from PubChem (CID 90333082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).