6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C25H21F3N4O3 — CID 90317665

IUPAC6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCc1cccc(-c2nc3nc(C(=O)O)nc(OCC4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H21F3N4O3/c1-14-3-2-4-17(11-14)22-30-20-19(23(35-13-16-5-6-16)31-21(29-20)24(33)34)32(22)12-15-7-9-18(10-8-15)25(26,27)28/h2-4,7-11,16H,5-6,12-13H2,1H3,(H,33,34)
InChIKeyKZJCHEUOCAVTIF-UHFFFAOYSA-N
MW482.46 g/mol
LogP5.36
Rot. Bonds7

About 6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90317665) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90317665
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCc1cccc(-c2nc3nc(C(=O)O)nc(OCC4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H21F3N4O3/c1-14-3-2-4-17(11-14)22-30-20-19(23(35-13-16-5-6-16)31-21(29-20)24(33)34)32(22)12-15-7-9-18(10-8-15)25(26,27)28/h2-4,7-11,16H,5-6,12-13H2,1H3,(H,33,34)
InChIKeyKZJCHEUOCAVTIF-UHFFFAOYSA-N
XLogP5.36
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90317665) is 6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is Cc1cccc(-c2nc3nc(C(=O)O)nc(OCC4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is KZJCHEUOCAVTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-14-3-2-4-17(11-14)22-30-20-19(23(35-13-16-5-6-16)31-21(29-20)24(33)34)32(22)12-15-7-9-18(10-8-15)25(26,27)28/h2-4,7-11,16H,5-6,12-13H2,1H3,(H,33,34).
What are the key properties of 6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 482.46 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90317665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).