6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

C25H39N5O2 — CID 90317654

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(CC(C)(C)C)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C25H39N5O2/c1-15-9-11-17(12-10-15)14-30-19(13-25(3,4)5)27-22-20(30)21(28-23(29-22)24(31)32)26-16(2)18-7-6-8-18/h15-18H,6-14H2,1-5H3,(H,31,32)(H,26,28,29)/t15?,16-,17?/m1/s1
InChIKeyDFTRRGRVZIVMLH-AQFXKWCLSA-N
MW441.62 g/mol
LogP5.54
Rot. Bonds7

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (PubChem CID 90317654) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
PubChem CID90317654
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(CC(C)(C)C)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C25H39N5O2/c1-15-9-11-17(12-10-15)14-30-19(13-25(3,4)5)27-22-20(30)21(28-23(29-22)24(31)32)26-16(2)18-7-6-8-18/h15-18H,6-14H2,1-5H3,(H,31,32)(H,26,28,29)/t15?,16-,17?/m1/s1
InChIKeyDFTRRGRVZIVMLH-AQFXKWCLSA-N
XLogP5.54
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (CID 90317654) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is CC1CCC(Cn2c(CC(C)(C)C)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The InChIKey is DFTRRGRVZIVMLH-AQFXKWCLSA-N. The full InChI is InChI=1S/C25H39N5O2/c1-15-9-11-17(12-10-15)14-30-19(13-25(3,4)5)27-22-20(30)21(28-23(29-22)24(31)32)26-16(2)18-7-6-8-18/h15-18H,6-14H2,1-5H3,(H,31,32)(H,26,28,29)/t15?,16-,17?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid has a molecular weight of 441.62 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,2-dimethylpropyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90317654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).