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

C26H37F3N8O2 — CID 134819426

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819426) has the molecular formula C26H37F3N8O2 and a molecular weight of 550.63 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819426
• Molecular Formula: C26H37F3N8O2
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.30
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(Cn2c(N3CCC[C@H]3C(F)(F)F)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
• InChI: InChI=1S/C26H37F3N8O2/c1-14-8-10-16(11-9-14)13-37-19-20(30-15(2)17-5-3-6-17)31-22(23-34-25(38)39-35-23)32-21(19)33-24(37)36-12-4-7-18(36)26(27,28)29/h14-18,23,35H,3-13H2,1-2H3,(H,34,38)(H,30,31,32)/t14?,15-,16?,18+,23?/m1/s1
• InChIKey: ZWWTVHGWJGRHSR-UYIKRDKWSA-N
• XLogP: 5.03
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819426) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

What is the SMILES notation for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCC[C@H]3C(F)(F)F)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.

What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is ZWWTVHGWJGRHSR-UYIKRDKWSA-N. The full InChI is InChI=1S/C26H37F3N8O2/c1-14-8-10-16(11-9-14)13-37-19-20(30-15(2)17-5-3-6-17)31-22(23-34-25(38)39-35-23)32-21(19)33-24(37)36-12-4-7-18(36)26(27,28)29/h14-18,23,35H,3-13H2,1-2H3,(H,34,38)(H,30,31,32)/t14?,15-,16?,18+,23?/m1/s1.

What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 550.63 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).