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

C26H26F3N5O2 — CID 90317626

IUPAC6-[methyl(2-methylpropyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCc1cccc(-c2nc3nc(C(=O)O)nc(N(C)CC(C)C)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H26F3N5O2/c1-15(2)13-33(4)24-20-21(30-22(32-24)25(35)36)31-23(18-7-5-6-16(3)12-18)34(20)14-17-8-10-19(11-9-17)26(27,28)29/h5-12,15H,13-14H2,1-4H3,(H,35,36)
InChIKeyKECLNRNMCLERBN-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.66
Rot. Bonds7

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

6-[methyl(2-methylpropyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90317626) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 6-[methyl(2-methylpropyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[methyl(2-methylpropyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90317626
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name6-[methyl(2-methylpropyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCc1cccc(-c2nc3nc(C(=O)O)nc(N(C)CC(C)C)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H26F3N5O2/c1-15(2)13-33(4)24-20-21(30-22(32-24)25(35)36)31-23(18-7-5-6-16(3)12-18)34(20)14-17-8-10-19(11-9-17)26(27,28)29/h5-12,15H,13-14H2,1-4H3,(H,35,36)
InChIKeyKECLNRNMCLERBN-UHFFFAOYSA-N
XLogP5.66
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl(2-methylpropyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[methyl(2-methylpropyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90317626) is 6-[methyl(2-methylpropyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[methyl(2-methylpropyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[methyl(2-methylpropyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is Cc1cccc(-c2nc3nc(C(=O)O)nc(N(C)CC(C)C)c3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 6-[methyl(2-methylpropyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is KECLNRNMCLERBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-15(2)13-33(4)24-20-21(30-22(32-24)25(35)36)31-23(18-7-5-6-16(3)12-18)34(20)14-17-8-10-19(11-9-17)26(27,28)29/h5-12,15H,13-14H2,1-4H3,(H,35,36).
What are the key properties of 6-[methyl(2-methylpropyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[methyl(2-methylpropyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 497.52 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(2-methylpropyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90317626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).