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

C25H29F3N6O3 — CID 90318299

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-methylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC[C@@H]3C)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C25H29F3N6O3/c1-14-13-37-11-10-33(14)24-32-21-19(34(24)12-16-6-8-18(9-7-16)25(26,27)28)20(30-22(31-21)23(35)36)29-15(2)17-4-3-5-17/h6-9,14-15,17H,3-5,10-13H2,1-2H3,(H,35,36)(H,29,30,31)/t14-,15+/m0/s1
InChIKeyPCANFLMOEKOEJO-LSDHHAIUSA-N
MW518.54 g/mol
LogP4.42
Rot. Bonds7

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-methylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90318299) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-methylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-methylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90318299
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-methylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC[C@@H]3C)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C25H29F3N6O3/c1-14-13-37-11-10-33(14)24-32-21-19(34(24)12-16-6-8-18(9-7-16)25(26,27)28)20(30-22(31-21)23(35)36)29-15(2)17-4-3-5-17/h6-9,14-15,17H,3-5,10-13H2,1-2H3,(H,35,36)(H,29,30,31)/t14-,15+/m0/s1
InChIKeyPCANFLMOEKOEJO-LSDHHAIUSA-N
XLogP4.42
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-methylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-methylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90318299) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-methylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-methylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-methylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC[C@@H]3C)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-methylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is PCANFLMOEKOEJO-LSDHHAIUSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-14-13-37-11-10-33(14)24-32-21-19(34(24)12-16-6-8-18(9-7-16)25(26,27)28)20(30-22(31-21)23(35)36)29-15(2)17-4-3-5-17/h6-9,14-15,17H,3-5,10-13H2,1-2H3,(H,35,36)(H,29,30,31)/t14-,15+/m0/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-methylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-methylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 518.54 g/mol, XLogP of 4.42, 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-[(3S)-3-methylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).