6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

C28H37N5O3 — CID 90318168

IUPAC6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(C(=O)O)nc(OC(C)C4CCC4)c32)CC1
InChIInChI=1S/C28H37N5O3/c1-16(2)21-12-13-29-22(14-21)26-31-24-23(33(26)15-19-10-8-17(3)9-11-19)27(32-25(30-24)28(34)35)36-18(4)20-6-5-7-20/h12-14,16-20H,5-11,15H2,1-4H3,(H,34,35)
InChIKeyRTRXLBZTEBOHLE-UHFFFAOYSA-N
MW491.64 g/mol
LogP6.10
Rot. Bonds8

About 6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (PubChem CID 90318168) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
PubChem CID90318168
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(C(=O)O)nc(OC(C)C4CCC4)c32)CC1
InChIInChI=1S/C28H37N5O3/c1-16(2)21-12-13-29-22(14-21)26-31-24-23(33(26)15-19-10-8-17(3)9-11-19)27(32-25(30-24)28(34)35)36-18(4)20-6-5-7-20/h12-14,16-20H,5-11,15H2,1-4H3,(H,34,35)
InChIKeyRTRXLBZTEBOHLE-UHFFFAOYSA-N
XLogP6.10
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The IUPAC name of 6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (CID 90318168) is 6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.
What is the SMILES notation for 6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The canonical SMILES for 6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is CC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(C(=O)O)nc(OC(C)C4CCC4)c32)CC1.
What is the InChIKey of 6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The InChIKey is RTRXLBZTEBOHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-16(2)21-12-13-29-22(14-21)26-31-24-23(33(26)15-19-10-8-17(3)9-11-19)27(32-25(30-24)28(34)35)36-18(4)20-6-5-7-20/h12-14,16-20H,5-11,15H2,1-4H3,(H,34,35).
What are the key properties of 6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid has a molecular weight of 491.64 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclobutylethoxy)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is sourced from PubChem (CID 90318168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).