6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C28H33F3N6O3 — CID 90325634

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC4(CCCC4)C3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C28H33F3N6O3/c1-17(19-5-4-6-19)32-22-21-23(34-24(33-22)25(38)39)35-26(36-13-14-40-27(16-36)11-2-3-12-27)37(21)15-18-7-9-20(10-8-18)28(29,30)31/h7-10,17,19H,2-6,11-16H2,1H3,(H,38,39)(H,32,33,34)/t17-/m1/s1
InChIKeyXDIBZQUMXKHDQC-QGZVFWFLSA-N
MW558.61 g/mol
LogP5.34
Rot. Bonds7

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90325634) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90325634
Molecular FormulaC28H33F3N6O3
Molecular Weight558.61 g/mol
Exact Mass558.26
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC4(CCCC4)C3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C28H33F3N6O3/c1-17(19-5-4-6-19)32-22-21-23(34-24(33-22)25(38)39)35-26(36-13-14-40-27(16-36)11-2-3-12-27)37(21)15-18-7-9-20(10-8-18)28(29,30)31/h7-10,17,19H,2-6,11-16H2,1H3,(H,38,39)(H,32,33,34)/t17-/m1/s1
InChIKeyXDIBZQUMXKHDQC-QGZVFWFLSA-N
XLogP5.34
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90325634) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC4(CCCC4)C3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is XDIBZQUMXKHDQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c1-17(19-5-4-6-19)32-22-21-23(34-24(33-22)25(38)39)35-26(36-13-14-40-27(16-36)11-2-3-12-27)37(21)15-18-7-9-20(10-8-18)28(29,30)31/h7-10,17,19H,2-6,11-16H2,1H3,(H,38,39)(H,32,33,34)/t17-/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 558.61 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).