5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

C26H35F3N8O2 — CID 90325526

IUPAC5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCC[C@H]3C(F)(F)F)nc3nc(-c4n[nH]c(=O)o4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C26H35F3N8O2/c1-14-8-10-16(11-9-14)13-37-19-20(30-15(2)17-5-3-6-17)31-22(23-34-35-25(38)39-23)32-21(19)33-24(37)36-12-4-7-18(36)26(27,28)29/h14-18H,3-13H2,1-2H3,(H,35,38)(H,30,31,32)/t14?,15-,16?,18+/m1/s1
InChIKeyPYULJNHMRBVXKP-CSKOPFHVSA-N
MW548.61 g/mol
LogP5.13
Rot. Bonds7

About 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90325526) has the molecular formula C26H35F3N8O2 and a molecular weight of 548.61 g/mol. Its IUPAC name is 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90325526
Molecular FormulaC26H35F3N8O2
Molecular Weight548.61 g/mol
Exact Mass548.28
IUPAC Name5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCC[C@H]3C(F)(F)F)nc3nc(-c4n[nH]c(=O)o4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C26H35F3N8O2/c1-14-8-10-16(11-9-14)13-37-19-20(30-15(2)17-5-3-6-17)31-22(23-34-35-25(38)39-23)32-21(19)33-24(37)36-12-4-7-18(36)26(27,28)29/h14-18H,3-13H2,1-2H3,(H,35,38)(H,30,31,32)/t14?,15-,16?,18+/m1/s1
InChIKeyPYULJNHMRBVXKP-CSKOPFHVSA-N
XLogP5.13
TPSA117.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90325526) is 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(N3CCC[C@H]3C(F)(F)F)nc3nc(-c4n[nH]c(=O)o4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is PYULJNHMRBVXKP-CSKOPFHVSA-N. The full InChI is InChI=1S/C26H35F3N8O2/c1-14-8-10-16(11-9-14)13-37-19-20(30-15(2)17-5-3-6-17)31-22(23-34-35-25(38)39-23)32-21(19)33-24(37)36-12-4-7-18(36)26(27,28)29/h14-18H,3-13H2,1-2H3,(H,35,38)(H,30,31,32)/t14?,15-,16?,18+/m1/s1.
What are the key properties of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 548.61 g/mol, XLogP of 5.13, 7 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-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90325526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).