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

C31H48N6O2 — CID 90325043

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCCC3C3CCCCC3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C31H48N6O2/c1-20-14-16-22(17-15-20)19-37-26-27(32-21(2)23-11-8-12-23)33-29(30(38)39)34-28(26)35-31(37)36-18-7-6-13-25(36)24-9-4-3-5-10-24/h20-25H,3-19H2,1-2H3,(H,38,39)(H,32,33,34)/t20?,21-,22?,25?/m1/s1
InChIKeyHRBNLVRCIOFETR-CFQNFTHTSA-N
MW536.77 g/mol
LogP6.89
Rot. Bonds8

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (PubChem CID 90325043) has the molecular formula C31H48N6O2 and a molecular weight of 536.77 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
PubChem CID90325043
Molecular FormulaC31H48N6O2
Molecular Weight536.77 g/mol
Exact Mass536.38
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCCC3C3CCCCC3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C31H48N6O2/c1-20-14-16-22(17-15-20)19-37-26-27(32-21(2)23-11-8-12-23)33-29(30(38)39)34-28(26)35-31(37)36-18-7-6-13-25(36)24-9-4-3-5-10-24/h20-25H,3-19H2,1-2H3,(H,38,39)(H,32,33,34)/t20?,21-,22?,25?/m1/s1
InChIKeyHRBNLVRCIOFETR-CFQNFTHTSA-N
XLogP6.89
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.77
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (CID 90325043) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is CC1CCC(Cn2c(N3CCCCC3C3CCCCC3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The InChIKey is HRBNLVRCIOFETR-CFQNFTHTSA-N. The full InChI is InChI=1S/C31H48N6O2/c1-20-14-16-22(17-15-20)19-37-26-27(32-21(2)23-11-8-12-23)33-29(30(38)39)34-28(26)35-31(37)36-18-7-6-13-25(36)24-9-4-3-5-10-24/h20-25H,3-19H2,1-2H3,(H,38,39)(H,32,33,34)/t20?,21-,22?,25?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid has a molecular weight of 536.77 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).