7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

C29H33N5O2 — CID 90317829

IUPAC7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
SMILESCc1cccc(-c2nc(C(=O)O)nc3nc(-c4cc(C(C)C)ccn4)n(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C29H33N5O2/c1-17(2)21-12-13-30-23(15-21)28-33-26-25(34(28)16-20-10-8-18(3)9-11-20)24(31-27(32-26)29(35)36)22-7-5-6-19(4)14-22/h5-7,12-15,17-18,20H,8-11,16H2,1-4H3,(H,35,36)
InChIKeyDVGGJUSCBZFQEM-UHFFFAOYSA-N
MW483.62 g/mol
LogP6.51
Rot. Bonds6

About 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (PubChem CID 90317829) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.

Molecular Properties

Compound Name7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
PubChem CID90317829
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
SMILESCc1cccc(-c2nc(C(=O)O)nc3nc(-c4cc(C(C)C)ccn4)n(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C29H33N5O2/c1-17(2)21-12-13-30-23(15-21)28-33-26-25(34(28)16-20-10-8-18(3)9-11-20)24(31-27(32-26)29(35)36)22-7-5-6-19(4)14-22/h5-7,12-15,17-18,20H,8-11,16H2,1-4H3,(H,35,36)
InChIKeyDVGGJUSCBZFQEM-UHFFFAOYSA-N
XLogP6.51
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The IUPAC name of 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (CID 90317829) is 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.
What is the SMILES notation for 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The canonical SMILES for 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is Cc1cccc(-c2nc(C(=O)O)nc3nc(-c4cc(C(C)C)ccn4)n(CC4CCC(C)CC4)c23)c1.
What is the InChIKey of 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The InChIKey is DVGGJUSCBZFQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-17(2)21-12-13-30-23(15-21)28-33-26-25(34(28)16-20-10-8-18(3)9-11-20)24(31-27(32-26)29(35)36)22-7-5-6-19(4)14-22/h5-7,12-15,17-18,20H,8-11,16H2,1-4H3,(H,35,36).
What are the key properties of 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid has a molecular weight of 483.62 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is sourced from PubChem (CID 90317829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).