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

C20H31N7O — CID 90333303

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide
SMILESCC1CCC(Cn2cnc3nc(C(=O)NN)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C20H31N7O/c1-12-6-8-14(9-7-12)10-27-11-22-17-16(27)18(23-13(2)15-4-3-5-15)25-19(24-17)20(28)26-21/h11-15H,3-10,21H2,1-2H3,(H,26,28)(H,23,24,25)/t12?,13-,14?/m1/s1
InChIKeyHJTTVQSDSSMRLG-ROKHWSDSSA-N
MW385.52 g/mol
LogP2.86
Rot. Bonds6

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

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide (PubChem CID 90333303) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide
PubChem CID90333303
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide
SMILESCC1CCC(Cn2cnc3nc(C(=O)NN)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C20H31N7O/c1-12-6-8-14(9-7-12)10-27-11-22-17-16(27)18(23-13(2)15-4-3-5-15)25-19(24-17)20(28)26-21/h11-15H,3-10,21H2,1-2H3,(H,26,28)(H,23,24,25)/t12?,13-,14?/m1/s1
InChIKeyHJTTVQSDSSMRLG-ROKHWSDSSA-N
XLogP2.86
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-{[(1r)-1-Cyclobutylethyl]amino}-8-methyl-7-[(trans-4-methylcyclohexyl)methyl]-7h-purine-2-carboxylic acid
CID 90318190
6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[methyl(2-methylpropyl)amino]-7h-purine-2-carboxylic acid
CID 118558631
2-(6-aminopurin-9-yl)-N-spiro[5.5]undecan-3-ylacetamide
CID 136535043
6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile
CID 118558611
2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine
CID 118558846
N-(cyclohexylmethyl)-N-methyl-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 51089004
2-[2-(Cyclohexylmethyl)hydrazinyl]-9-methylpurin-6-amine
CID 69217109
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
2-chloro-N-((R)-1-cyclobutylethyl)-7-(1-((trans)-4-methylcyclohexyl)ethyl)-7H-purin-6-amine
CID 90318024
6-(((R)-1-cyclobutylethyl)amino)-7-((trans-4-methylcyclohexyl)methyl)-7H-purine-2-carbonitrile
CID 90325028
2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[(trans-4-methylcyclohexyl)methyl]-7H-purin-6-amine
CID 90325511

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide (CID 90333303) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide is CC1CCC(Cn2cnc3nc(C(=O)NN)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide?
The InChIKey is HJTTVQSDSSMRLG-ROKHWSDSSA-N. The full InChI is InChI=1S/C20H31N7O/c1-12-6-8-14(9-7-12)10-27-11-22-17-16(27)18(23-13(2)15-4-3-5-15)25-19(24-17)20(28)26-21/h11-15H,3-10,21H2,1-2H3,(H,26,28)(H,23,24,25)/t12?,13-,14?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide has a molecular weight of 385.52 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide is sourced from PubChem (CID 90333303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).