6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C30H31F3N6O3 — CID 90325076

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC[C@H]3c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C30H31F3N6O3/c1-18(20-8-5-9-20)34-25-24-26(36-27(35-25)28(40)41)37-29(38-14-15-42-17-23(38)21-6-3-2-4-7-21)39(24)16-19-10-12-22(13-11-19)30(31,32)33/h2-4,6-7,10-13,18,20,23H,5,8-9,14-17H2,1H3,(H,40,41)(H,34,35,36)/t18-,23+/m1/s1
InChIKeyLSBWIAKFVFQASP-JPYJTQIMSA-N
MW580.61 g/mol
LogP5.77
Rot. Bonds8

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90325076) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90325076
Molecular FormulaC30H31F3N6O3
Molecular Weight580.61 g/mol
Exact Mass580.24
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC[C@H]3c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C30H31F3N6O3/c1-18(20-8-5-9-20)34-25-24-26(36-27(35-25)28(40)41)37-29(38-14-15-42-17-23(38)21-6-3-2-4-7-21)39(24)16-19-10-12-22(13-11-19)30(31,32)33/h2-4,6-7,10-13,18,20,23H,5,8-9,14-17H2,1H3,(H,40,41)(H,34,35,36)/t18-,23+/m1/s1
InChIKeyLSBWIAKFVFQASP-JPYJTQIMSA-N
XLogP5.77
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-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-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90325076) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC[C@H]3c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is LSBWIAKFVFQASP-JPYJTQIMSA-N. The full InChI is InChI=1S/C30H31F3N6O3/c1-18(20-8-5-9-20)34-25-24-26(36-27(35-25)28(40)41)37-29(38-14-15-42-17-23(38)21-6-3-2-4-7-21)39(24)16-19-10-12-22(13-11-19)30(31,32)33/h2-4,6-7,10-13,18,20,23H,5,8-9,14-17H2,1H3,(H,40,41)(H,34,35,36)/t18-,23+/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 580.61 g/mol, XLogP of 5.77, 8 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-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).