5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane

C29H49F3N8O2 — CID 144677951

IUPAC5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane
SMILESCC.CC1CCCCC1.CCCN(CC(F)(F)F)C1N(C)c2nc(-c3n[nH]c(=O)o3)nc(N[C@H](C)C3CCC3)c2N1C
InChIInChI=1S/C20H29F3N8O2.C7H14.C2H6/c1-5-9-31(10-20(21,22)23)19-29(3)13-14(24-11(2)12-7-6-8-12)25-15(26-16(13)30(19)4)17-27-28-18(32)33-17;1-7-5-3-2-4-6-7;1-2/h11-12,19H,5-10H2,1-4H3,(H,28,32)(H,24,25,26);7H,2-6H2,1H3;1-2H3/t11-,19?;;/m1../s1
InChIKeyXTVOZAGGCWGUEE-YDYNMCNLSA-N
MW598.76 g/mol
LogP6.48
Rot. Bonds8

About 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane

5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane (PubChem CID 144677951) has the molecular formula C29H49F3N8O2 and a molecular weight of 598.76 g/mol. Its IUPAC name is 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane.

Molecular Properties

Compound Name5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane
PubChem CID144677951
Molecular FormulaC29H49F3N8O2
Molecular Weight598.76 g/mol
Exact Mass598.39
IUPAC Name5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane
SMILESCC.CC1CCCCC1.CCCN(CC(F)(F)F)C1N(C)c2nc(-c3n[nH]c(=O)o3)nc(N[C@H](C)C3CCC3)c2N1C
InChIInChI=1S/C20H29F3N8O2.C7H14.C2H6/c1-5-9-31(10-20(21,22)23)19-29(3)13-14(24-11(2)12-7-6-8-12)25-15(26-16(13)30(19)4)17-27-28-18(32)33-17;1-7-5-3-2-4-6-7;1-2/h11-12,19H,5-10H2,1-4H3,(H,28,32)(H,24,25,26);7H,2-6H2,1H3;1-2H3/t11-,19?;;/m1../s1
InChIKeyXTVOZAGGCWGUEE-YDYNMCNLSA-N
XLogP6.48
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.76
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane?
The IUPAC name of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane (CID 144677951) is 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane.
What is the SMILES notation for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane?
The canonical SMILES for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane is CC.CC1CCCCC1.CCCN(CC(F)(F)F)C1N(C)c2nc(-c3n[nH]c(=O)o3)nc(N[C@H](C)C3CCC3)c2N1C.
What is the InChIKey of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane?
The InChIKey is XTVOZAGGCWGUEE-YDYNMCNLSA-N. The full InChI is InChI=1S/C20H29F3N8O2.C7H14.C2H6/c1-5-9-31(10-20(21,22)23)19-29(3)13-14(24-11(2)12-7-6-8-12)25-15(26-16(13)30(19)4)17-27-28-18(32)33-17;1-7-5-3-2-4-6-7;1-2/h11-12,19H,5-10H2,1-4H3,(H,28,32)(H,24,25,26);7H,2-6H2,1H3;1-2H3/t11-,19?;;/m1../s1.
What are the key properties of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane?
5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane has a molecular weight of 598.76 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7,9-dimethyl-8-[propyl(2,2,2-trifluoroethyl)amino]-8H-purin-2-yl]-3H-1,3,4-oxadiazol-2-one;ethane;methylcyclohexane is sourced from PubChem (CID 144677951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).