3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C30H29F5N8O2 — CID 136632695

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(c1cccc(F)c1)N(C)c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C30H29F5N8O2/c1-15(18-6-4-7-18)36-24-23-25(38-26(37-24)27-40-29(44)45-41-27)39-28(42(3)16(2)19-8-5-9-20(31)13-19)43(23)14-17-10-11-21(22(32)12-17)30(33,34)35/h5,8-13,15-16,18H,4,6-7,14H2,1-3H3,(H,36,37,38)(H,40,41,44)/t15-,16?/m1/s1
InChIKeyPHQQBORPFUZZQD-AAFJCEBUSA-N
MW628.61 g/mol
LogP6.31
Rot. Bonds9

About 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136632695) has the molecular formula C30H29F5N8O2 and a molecular weight of 628.61 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136632695
Molecular FormulaC30H29F5N8O2
Molecular Weight628.61 g/mol
Exact Mass628.23
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(c1cccc(F)c1)N(C)c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C30H29F5N8O2/c1-15(18-6-4-7-18)36-24-23-25(38-26(37-24)27-40-29(44)45-41-27)39-28(42(3)16(2)19-8-5-9-20(31)13-19)43(23)14-17-10-11-21(22(32)12-17)30(33,34)35/h5,8-13,15-16,18H,4,6-7,14H2,1-3H3,(H,36,37,38)(H,40,41,44)/t15-,16?/m1/s1
InChIKeyPHQQBORPFUZZQD-AAFJCEBUSA-N
XLogP6.31
TPSA117.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.61
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 136632695) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is CC(c1cccc(F)c1)N(C)c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is PHQQBORPFUZZQD-AAFJCEBUSA-N. The full InChI is InChI=1S/C30H29F5N8O2/c1-15(18-6-4-7-18)36-24-23-25(38-26(37-24)27-40-29(44)45-41-27)39-28(42(3)16(2)19-8-5-9-20(31)13-19)43(23)14-17-10-11-21(22(32)12-17)30(33,34)35/h5,8-13,15-16,18H,4,6-7,14H2,1-3H3,(H,36,37,38)(H,40,41,44)/t15-,16?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 628.61 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136632695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).