6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile

C20H27FN6 — CID 118558611

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile
SMILESC[C@@H](Nc1nc(C#N)nc2ncn(CC3CCC(CF)CC3)c12)C1CCC1
InChIInChI=1S/C20H27FN6/c1-13(16-3-2-4-16)24-20-18-19(25-17(10-22)26-20)23-12-27(18)11-15-7-5-14(9-21)6-8-15/h12-16H,2-9,11H2,1H3,(H,24,25,26)/t13-,14?,15?/m1/s1
InChIKeyBJEKERZGGMZAQY-WLYUNCDWSA-N
MW370.48 g/mol
LogP4.07
Rot. Bonds6

About 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile

6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile (PubChem CID 118558611) has the molecular formula C20H27FN6 and a molecular weight of 370.48 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile
PubChem CID118558611
Molecular FormulaC20H27FN6
Molecular Weight370.48 g/mol
Exact Mass370.23
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile
SMILESC[C@@H](Nc1nc(C#N)nc2ncn(CC3CCC(CF)CC3)c12)C1CCC1
InChIInChI=1S/C20H27FN6/c1-13(16-3-2-4-16)24-20-18-19(25-17(10-22)26-20)23-12-27(18)11-15-7-5-14(9-21)6-8-15/h12-16H,2-9,11H2,1H3,(H,24,25,26)/t13-,14?,15?/m1/s1
InChIKeyBJEKERZGGMZAQY-WLYUNCDWSA-N
XLogP4.07
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile with MolForge

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Related Compounds

6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)-ethyl]-9H-purine-2-carbonitrile
CID 5288616
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(cyclopropylmethyl)-9H-purine-2,6-diamine
CID 10067698
N-Cyclohexyl-9-methyl-9H-purin-6-amine
CID 15693939
9-Cyclohexyl-9H-purin-6-amine
CID 95121
N-cyclopentyl-9-ethyl-9H-purin-6-amine
CID 15693948
9-butyl-6-(hexylamino)-9H-purine-2-carbonitrile
CID 24778050
Cyclohexyl-(9-ethyl-9H-purin-6-yl)-amine
CID 15693949
N-0861 racemate
CID 9837708
6-Cyclohexylamino-9-cyclopentyl-purine-2-carbonitrile
CID 9883178
N 0861
CID 126615
6-(cyclohexylamino)-9-propyl-9H-purine-2-carbonitrile
CID 24776926
9-cyclopentyl-6-(hexylamino)-9H-purine-2-carbonitrile
CID 24776928

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile (CID 118558611) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile is C[C@@H](Nc1nc(C#N)nc2ncn(CC3CCC(CF)CC3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile?
The InChIKey is BJEKERZGGMZAQY-WLYUNCDWSA-N. The full InChI is InChI=1S/C20H27FN6/c1-13(16-3-2-4-16)24-20-18-19(25-17(10-22)26-20)23-12-27(18)11-15-7-5-14(9-21)6-8-15/h12-16H,2-9,11H2,1H3,(H,24,25,26)/t13-,14?,15?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile has a molecular weight of 370.48 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile is sourced from PubChem (CID 118558611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).