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

C24H34N6 — CID 118558778

IUPAC8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
SMILESCC1CCC(Cn2c(C3CCC3)nc3nc(C#N)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C24H34N6/c1-15-9-11-17(12-10-15)14-30-21-22(26-16(2)18-5-3-6-18)27-20(13-25)28-23(21)29-24(30)19-7-4-8-19/h15-19H,3-12,14H2,1-2H3,(H,26,27,28)/t15?,16-,17?/m1/s1
InChIKeyLWRDYDYEJYOCEY-AQFXKWCLSA-N
MW406.58 g/mol
LogP5.39
Rot. Bonds6

About 8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile

8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (PubChem CID 118558778) has the molecular formula C24H34N6 and a molecular weight of 406.58 g/mol. Its IUPAC name is 8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
PubChem CID118558778
Molecular FormulaC24H34N6
Molecular Weight406.58 g/mol
Exact Mass406.28
IUPAC Name8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
SMILESCC1CCC(Cn2c(C3CCC3)nc3nc(C#N)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C24H34N6/c1-15-9-11-17(12-10-15)14-30-21-22(26-16(2)18-5-3-6-18)27-20(13-25)28-23(21)29-24(30)19-7-4-8-19/h15-19H,3-12,14H2,1-2H3,(H,26,27,28)/t15?,16-,17?/m1/s1
InChIKeyLWRDYDYEJYOCEY-AQFXKWCLSA-N
XLogP5.39
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.58
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The IUPAC name of 8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (CID 118558778) is 8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.
What is the SMILES notation for 8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The canonical SMILES for 8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is CC1CCC(Cn2c(C3CCC3)nc3nc(C#N)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The InChIKey is LWRDYDYEJYOCEY-AQFXKWCLSA-N. The full InChI is InChI=1S/C24H34N6/c1-15-9-11-17(12-10-15)14-30-21-22(26-16(2)18-5-3-6-18)27-20(13-25)28-23(21)29-24(30)19-7-4-8-19/h15-19H,3-12,14H2,1-2H3,(H,26,27,28)/t15?,16-,17?/m1/s1.
What are the key properties of 8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile has a molecular weight of 406.58 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclobutyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is sourced from PubChem (CID 118558778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).