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

C22H34N8O2 — CID 90333081

IUPAC1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-1-methylurea
SMILESCC1CCC(Cn2cnc3nc(C(=O)NN(C)C(N)=O)nc(N[C@H](C)C4CCC4)c32)CC1
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(3)22(23)32/h12-16H,4-11H2,1-3H3,(H2,23,32)(H,28,31)(H,25,26,27)/t13?,14-,15?/m1/s1
InChIKeyVCIPEAMPTZNTID-SHARSMKWSA-N
MW442.57 g/mol
LogP2.91
Rot. Bonds6

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

1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-1-methylurea (PubChem CID 90333081) 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]-1-methylurea.

Molecular Properties

Compound Name1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-1-methylurea
PubChem CID90333081
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]-1-methylurea
SMILESCC1CCC(Cn2cnc3nc(C(=O)NN(C)C(N)=O)nc(N[C@H](C)C4CCC4)c32)CC1
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(3)22(23)32/h12-16H,4-11H2,1-3H3,(H2,23,32)(H,28,31)(H,25,26,27)/t13?,14-,15?/m1/s1
InChIKeyVCIPEAMPTZNTID-SHARSMKWSA-N
XLogP2.91
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 52.91
H-Bond Donors ≤ 53
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]-1-methylurea with MolForge

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Related Compounds

6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[methyl(2-methylpropyl)amino]-7h-purine-2-carboxylic acid
CID 118558631
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-(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
2-(6-(((R)-1-cyclobutylethyl)amino)-7-(((trans)-4-methylcyclohexyl)methyl)-7H-purine-2-carbonyl)-N-methylhydrazinecarboxamide
CID 118590243

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-1-methylurea?
The IUPAC name of 1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-1-methylurea (CID 90333081) is 1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-1-methylurea.
What is the SMILES notation for 1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-1-methylurea?
The canonical SMILES for 1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-1-methylurea is CC1CCC(Cn2cnc3nc(C(=O)NN(C)C(N)=O)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-1-methylurea?
The InChIKey is VCIPEAMPTZNTID-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(3)22(23)32/h12-16H,4-11H2,1-3H3,(H2,23,32)(H,28,31)(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]-1-methylurea?
1-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonyl]amino]-1-methylurea has a molecular weight of 442.57 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 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]-1-methylurea is sourced from PubChem (CID 90333081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).