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

C27H35F3N8O2 — CID 134468199

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

5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-ethenyl-8-[(5S)-2-[(3S)-3-methylcyclohexyl]-5-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 134468199) has the molecular formula C27H35F3N8O2 and a molecular weight of 560.63 g/mol. Its IUPAC name is 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-ethenyl-8-[(5S)-2-[(3S)-3-methylcyclohexyl]-5-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-ethenyl-8-[(5S)-2-[(3S)-3-methylcyclohexyl]-5-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
• PubChem CID: 134468199
• Molecular Formula: C27H35F3N8O2
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.28
• IUPAC Name: 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-ethenyl-8-[(5S)-2-[(3S)-3-methylcyclohexyl]-5-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
• SMILES: C=Cn1c(N2C(C3CCC[C@H](C)C3)CC[C@H]2C(F)(F)F)nc2nc(-c3n[nH]c(=O)o3)nc(N[C@H](C)C3CCC3)c21
• InChI: InChI=1S/C27H35F3N8O2/c1-4-37-20-21(31-15(3)16-8-6-9-16)32-23(24-35-36-26(39)40-24)33-22(20)34-25(37)38-18(11-12-19(38)27(28,29)30)17-10-5-7-14(2)13-17/h4,14-19H,1,5-13H2,2-3H3,(H,36,39)(H,31,32,33)/t14-,15+,17?,18?,19-/m0/s1
• InChIKey: CZPVCGFRWDXCTC-YHGYTCJYSA-N
• XLogP: 5.60
• TPSA: 117.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-ethenyl-8-[(5S)-2-[(3S)-3-methylcyclohexyl]-5-(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-ethenyl-8-[(5S)-2-[(3S)-3-methylcyclohexyl]-5-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 134468199) is 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-ethenyl-8-[(5S)-2-[(3S)-3-methylcyclohexyl]-5-(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-ethenyl-8-[(5S)-2-[(3S)-3-methylcyclohexyl]-5-(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-ethenyl-8-[(5S)-2-[(3S)-3-methylcyclohexyl]-5-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is C=Cn1c(N2C(C3CCC[C@H](C)C3)CC[C@H]2C(F)(F)F)nc2nc(-c3n[nH]c(=O)o3)nc(N[C@H](C)C3CCC3)c21.

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

The InChIKey is CZPVCGFRWDXCTC-YHGYTCJYSA-N. The full InChI is InChI=1S/C27H35F3N8O2/c1-4-37-20-21(31-15(3)16-8-6-9-16)32-23(24-35-36-26(39)40-24)33-22(20)34-25(37)38-18(11-12-19(38)27(28,29)30)17-10-5-7-14(2)13-17/h4,14-19H,1,5-13H2,2-3H3,(H,36,39)(H,31,32,33)/t14-,15+,17?,18?,19-/m0/s1.

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

5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-ethenyl-8-[(5S)-2-[(3S)-3-methylcyclohexyl]-5-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 560.63 g/mol, XLogP of 5.60, 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-ethenyl-8-[(5S)-2-[(3S)-3-methylcyclohexyl]-5-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134468199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).