3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

C31H33F3N8O3 — CID 134819301

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESC[C@@H](Nc1nc(C2NOC(=O)N2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C31H33F3N8O3/c1-18(20-8-5-9-20)35-25-24-26(37-27(36-25)28-39-30(43)45-40-28)38-29(41-14-15-44-17-23(41)21-6-3-2-4-7-21)42(24)16-19-10-12-22(13-11-19)31(32,33)34/h2-4,6-7,10-13,18,20,23,28,40H,5,8-9,14-17H2,1H3,(H,39,43)(H,35,36,37)/t18-,23+,28?/m1/s1
InChIKeyJIGCVJQPLFAIHE-MUHMMENPSA-N
MW622.65 g/mol
LogP5.31
Rot. Bonds8

About 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819301) has the molecular formula C31H33F3N8O3 and a molecular weight of 622.65 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819301
Molecular FormulaC31H33F3N8O3
Molecular Weight622.65 g/mol
Exact Mass622.26
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESC[C@@H](Nc1nc(C2NOC(=O)N2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C31H33F3N8O3/c1-18(20-8-5-9-20)35-25-24-26(37-27(36-25)28-39-30(43)45-40-28)38-29(41-14-15-44-17-23(41)21-6-3-2-4-7-21)42(24)16-19-10-12-22(13-11-19)31(32,33)34/h2-4,6-7,10-13,18,20,23,28,40H,5,8-9,14-17H2,1H3,(H,39,43)(H,35,36,37)/t18-,23+,28?/m1/s1
InChIKeyJIGCVJQPLFAIHE-MUHMMENPSA-N
XLogP5.31
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819301) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is C[C@@H](Nc1nc(C2NOC(=O)N2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is JIGCVJQPLFAIHE-MUHMMENPSA-N. The full InChI is InChI=1S/C31H33F3N8O3/c1-18(20-8-5-9-20)35-25-24-26(37-27(36-25)28-39-30(43)45-40-28)38-29(41-14-15-44-17-23(41)21-6-3-2-4-7-21)42(24)16-19-10-12-22(13-11-19)31(32,33)34/h2-4,6-7,10-13,18,20,23,28,40H,5,8-9,14-17H2,1H3,(H,39,43)(H,35,36,37)/t18-,23+,28?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 622.65 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).