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

C22H34N8O2 — CID 118590243

IUPAC1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)c1nc(N[C@H](C)C2CCC2)c2c(ncn2CC2CCC(C)CC2)n1
InChIInChI=1S/C22H34N8O2/c1-13-7-9-15(10-8-13)11-30-12-24-18-17(30)19(25-14(2)16-5-4-6-16)27-20(26-18)21(31)28-29-22(32)23-3/h12-16H,4-11H2,1-3H3,(H,28,31)(H2,23,29,32)(H,25,26,27)/t13?,14-,15?/m1/s1
InChIKeyPNTPBEJEFVNOHK-SHARSMKWSA-N
MW442.57 g/mol
LogP2.83
Rot. Bonds6

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

1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea (PubChem CID 118590243) has the molecular formula C22H34N8O2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea.

Molecular Properties

Compound Name1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea
PubChem CID118590243
Molecular FormulaC22H34N8O2
Molecular Weight442.57 g/mol
Exact Mass442.28
IUPAC Name1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)c1nc(N[C@H](C)C2CCC2)c2c(ncn2CC2CCC(C)CC2)n1
InChIInChI=1S/C22H34N8O2/c1-13-7-9-15(10-8-13)11-30-12-24-18-17(30)19(25-14(2)16-5-4-6-16)27-20(26-18)21(31)28-29-22(32)23-3/h12-16H,4-11H2,1-3H3,(H,28,31)(H2,23,29,32)(H,25,26,27)/t13?,14-,15?/m1/s1
InChIKeyPNTPBEJEFVNOHK-SHARSMKWSA-N
XLogP2.83
TPSA125.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
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-[[(1R)-1-cyclobutylethyl]amino]-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
1-[[6-(2-Cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea
CID 90333082
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
8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
CID 118558598
8-acetyl-6-(((R)-1-cyclobutylethyl)amino)-7-(((trans)-4-methylcyclohexyl)methyl)-7H-purine-2-carbonitrile
CID 118558784
6-(((R)-1-cyclobutylethyl)amino)-8-cyclohexyl-7-((trans-4-methylcyclohexyl)methyl)-7H-purine-2-carboxamide
CID 118558833
6-(1-cyclobutylethylamino)-N-(dimethylsulfamoyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide
CID 123164234

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea?
The IUPAC name of 1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea (CID 118590243) is 1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea.
What is the SMILES notation for 1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea?
The canonical SMILES for 1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea is CNC(=O)NNC(=O)c1nc(N[C@H](C)C2CCC2)c2c(ncn2CC2CCC(C)CC2)n1.
What is the InChIKey of 1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea?
The InChIKey is PNTPBEJEFVNOHK-SHARSMKWSA-N. The full InChI is InChI=1S/C22H34N8O2/c1-13-7-9-15(10-8-13)11-30-12-24-18-17(30)19(25-14(2)16-5-4-6-16)27-20(26-18)21(31)28-29-22(32)23-3/h12-16H,4-11H2,1-3H3,(H,28,31)(H2,23,29,32)(H,25,26,27)/t13?,14-,15?/m1/s1.
What are the key properties of 1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea?
1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea has a molecular weight of 442.57 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-3-methylurea is sourced from PubChem (CID 118590243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).