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

C28H27F3N6O3 — CID 90318556

IUPAC8-(benzylcarbamoyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(C(=O)NCc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C28H27F3N6O3/c1-16(19-8-5-9-19)33-22-21-23(35-24(34-22)27(39)40)36-25(26(38)32-14-17-6-3-2-4-7-17)37(21)15-18-10-12-20(13-11-18)28(29,30)31/h2-4,6-7,10-13,16,19H,5,8-9,14-15H2,1H3,(H,32,38)(H,39,40)(H,33,34,35)/t16-/m1/s1
InChIKeyNNCHASOLRRWZCH-MRXNPFEDSA-N
MW552.56 g/mol
LogP5.12
Rot. Bonds9

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

8-(benzylcarbamoyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90318556) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 8-(benzylcarbamoyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name8-(benzylcarbamoyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90318556
Molecular FormulaC28H27F3N6O3
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC Name8-(benzylcarbamoyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(C(=O)NCc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C28H27F3N6O3/c1-16(19-8-5-9-19)33-22-21-23(35-24(34-22)27(39)40)36-25(26(38)32-14-17-6-3-2-4-7-17)37(21)15-18-10-12-20(13-11-18)28(29,30)31/h2-4,6-7,10-13,16,19H,5,8-9,14-15H2,1H3,(H,32,38)(H,39,40)(H,33,34,35)/t16-/m1/s1
InChIKeyNNCHASOLRRWZCH-MRXNPFEDSA-N
XLogP5.12
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 90325076
CID 90325076
CID 90325212
CID 90325212
CID 90325336
CID 90325336
CID 90325537
CID 90325537
CID 90318914
CID 90318914
CID 90325474
CID 90325474
CID 118558528
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CID 134819655
CID 134819655

Frequently Asked Questions

What is the IUPAC name of 8-(benzylcarbamoyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 8-(benzylcarbamoyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90318556) is 8-(benzylcarbamoyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 8-(benzylcarbamoyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 8-(benzylcarbamoyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(C(=O)NCc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 8-(benzylcarbamoyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is NNCHASOLRRWZCH-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-16(19-8-5-9-19)33-22-21-23(35-24(34-22)27(39)40)36-25(26(38)32-14-17-6-3-2-4-7-17)37(21)15-18-10-12-20(13-11-18)28(29,30)31/h2-4,6-7,10-13,16,19H,5,8-9,14-15H2,1H3,(H,32,38)(H,39,40)(H,33,34,35)/t16-/m1/s1.
What are the key properties of 8-(benzylcarbamoyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
8-(benzylcarbamoyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 552.56 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzylcarbamoyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).