6-[[(1R)-1-cyclobutylethyl]amino]-8-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C27H26F3N5O3 — CID 90320003

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(COc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C27H26F3N5O3/c1-16(18-6-5-7-18)31-23-22-24(34-25(33-23)26(36)37)32-21(15-38-20-8-3-2-4-9-20)35(22)14-17-10-12-19(13-11-17)27(28,29)30/h2-4,8-13,16,18H,5-7,14-15H2,1H3,(H,36,37)(H,31,33,34)/t16-/m1/s1
InChIKeyXIJNWLQXBQBIQX-MRXNPFEDSA-N
MW525.53 g/mol
LogP5.77
Rot. Bonds9

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90320003) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90320003
Molecular FormulaC27H26F3N5O3
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(COc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C27H26F3N5O3/c1-16(18-6-5-7-18)31-23-22-24(34-25(33-23)26(36)37)32-21(15-38-20-8-3-2-4-9-20)35(22)14-17-10-12-19(13-11-17)27(28,29)30/h2-4,8-13,16,18H,5-7,14-15H2,1H3,(H,36,37)(H,31,33,34)/t16-/m1/s1
InChIKeyXIJNWLQXBQBIQX-MRXNPFEDSA-N
XLogP5.77
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.77
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-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90320003) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(COc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is XIJNWLQXBQBIQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-16(18-6-5-7-18)31-23-22-24(34-25(33-23)26(36)37)32-21(15-38-20-8-3-2-4-9-20)35(22)14-17-10-12-19(13-11-17)27(28,29)30/h2-4,8-13,16,18H,5-7,14-15H2,1H3,(H,36,37)(H,31,33,34)/t16-/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 525.53 g/mol, XLogP of 5.77, 9 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-(phenoxymethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90320003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).