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

C21H31N5O2 — CID 90318190

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C21H31N5O2/c1-12-7-9-15(10-8-12)11-26-14(3)23-19-17(26)18(24-20(25-19)21(27)28)22-13(2)16-5-4-6-16/h12-13,15-16H,4-11H2,1-3H3,(H,27,28)(H,22,24,25)/t12?,13-,15?/m1/s1
InChIKeyJHKCQEHTSZJGBO-JVWICGRDSA-N
MW385.51 g/mol
LogP4.26
Rot. Bonds6

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (PubChem CID 90318190) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
PubChem CID90318190
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C21H31N5O2/c1-12-7-9-15(10-8-12)11-26-14(3)23-19-17(26)18(24-20(25-19)21(27)28)22-13(2)16-5-4-6-16/h12-13,15-16H,4-11H2,1-3H3,(H,27,28)(H,22,24,25)/t12?,13-,15?/m1/s1
InChIKeyJHKCQEHTSZJGBO-JVWICGRDSA-N
XLogP4.26
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.26
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-methyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (CID 90318190) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is Cc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The InChIKey is JHKCQEHTSZJGBO-JVWICGRDSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-12-7-9-15(10-8-12)11-26-14(3)23-19-17(26)18(24-20(25-19)21(27)28)22-13(2)16-5-4-6-16/h12-13,15-16H,4-11H2,1-3H3,(H,27,28)(H,22,24,25)/t12?,13-,15?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid has a molecular weight of 385.51 g/mol, XLogP of 4.26, 6 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-methyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).