6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde

C30H46N6O — CID 134467913

IUPAC6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde
SMILESCC(Nc1nc(C=O)nc2nc(N3CCCCC3C3CCCCC3)n(CC3CCCCC3)c12)C1CCC1
InChIInChI=1S/C30H46N6O/c1-21(23-15-10-16-23)31-28-27-29(33-26(20-37)32-28)34-30(36(27)19-22-11-4-2-5-12-22)35-18-9-8-17-25(35)24-13-6-3-7-14-24/h20-25H,2-19H2,1H3,(H,31,32,33)
InChIKeyJXCBOAXTBYHPKJ-UHFFFAOYSA-N
MW506.74 g/mol
LogP6.76
Rot. Bonds8

About 6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde

6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde (PubChem CID 134467913) has the molecular formula C30H46N6O and a molecular weight of 506.74 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde.

Molecular Properties

Compound Name6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde
PubChem CID134467913
Molecular FormulaC30H46N6O
Molecular Weight506.74 g/mol
Exact Mass506.37
IUPAC Name6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde
SMILESCC(Nc1nc(C=O)nc2nc(N3CCCCC3C3CCCCC3)n(CC3CCCCC3)c12)C1CCC1
InChIInChI=1S/C30H46N6O/c1-21(23-15-10-16-23)31-28-27-29(33-26(20-37)32-28)34-30(36(27)19-22-11-4-2-5-12-22)35-18-9-8-17-25(35)24-13-6-3-7-14-24/h20-25H,2-19H2,1H3,(H,31,32,33)
InChIKeyJXCBOAXTBYHPKJ-UHFFFAOYSA-N
XLogP6.76
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.74
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[8-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137152706
3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136954941
3-[8-(2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridin-5-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137017542
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R)-2-phenylpiperidin-1-yl]purine-2-carboxylic acid
CID 90325661
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid
CID 123336003
6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123786624
benzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane
CID 144678066
6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 118558646
[(Z)-[1-[1-[6-[[(1R)-1-cyclobutylethyl]amino]-7-(cyclohexylmethyl)-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]pyrrolidin-2-yl]-1-iminopropan-2-ylidene]amino]oxidanium
CID 144678383
6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide
CID 118558833
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632590
8-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
CID 118558598

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde?
The IUPAC name of 6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde (CID 134467913) is 6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde.
What is the SMILES notation for 6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde?
The canonical SMILES for 6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde is CC(Nc1nc(C=O)nc2nc(N3CCCCC3C3CCCCC3)n(CC3CCCCC3)c12)C1CCC1.
What is the InChIKey of 6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde?
The InChIKey is JXCBOAXTBYHPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O/c1-21(23-15-10-16-23)31-28-27-29(33-26(20-37)32-28)34-30(36(27)19-22-11-4-2-5-12-22)35-18-9-8-17-25(35)24-13-6-3-7-14-24/h20-25H,2-19H2,1H3,(H,31,32,33).
What are the key properties of 6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde?
6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde has a molecular weight of 506.74 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde is sourced from PubChem (CID 134467913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).