3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

C27H37F3N8O2 — CID 134819436

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CC4CC4C3C(F)(F)F)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H37F3N8O2/c1-13-6-8-15(9-7-13)11-37-19-21(31-14(2)16-4-3-5-16)32-23(24-35-26(39)40-36-24)33-22(19)34-25(37)38-12-17-10-18(17)20(38)27(28,29)30/h13-18,20,24,36H,3-12H2,1-2H3,(H,35,39)(H,31,32,33)/t13?,14-,15?,17?,18?,20?,24?/m1/s1
InChIKeyGSQKRYGQFVEENC-PPDZVFGZSA-N
MW562.64 g/mol
LogP4.88
Rot. Bonds7

About 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819436) has the molecular formula C27H37F3N8O2 and a molecular weight of 562.64 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819436
Molecular FormulaC27H37F3N8O2
Molecular Weight562.64 g/mol
Exact Mass562.30
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CC4CC4C3C(F)(F)F)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H37F3N8O2/c1-13-6-8-15(9-7-13)11-37-19-21(31-14(2)16-4-3-5-16)32-23(24-35-26(39)40-36-24)33-22(19)34-25(37)38-12-17-10-18(17)20(38)27(28,29)30/h13-18,20,24,36H,3-12H2,1-2H3,(H,35,39)(H,31,32,33)/t13?,14-,15?,17?,18?,20?,24?/m1/s1
InChIKeyGSQKRYGQFVEENC-PPDZVFGZSA-N
XLogP4.88
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.64
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-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-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819436) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-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-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-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-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CC4CC4C3C(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-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is GSQKRYGQFVEENC-PPDZVFGZSA-N. The full InChI is InChI=1S/C27H37F3N8O2/c1-13-6-8-15(9-7-13)11-37-19-21(31-14(2)16-4-3-5-16)32-23(24-35-26(39)40-36-24)33-22(19)34-25(37)38-12-17-10-18(17)20(38)27(28,29)30/h13-18,20,24,36H,3-12H2,1-2H3,(H,35,39)(H,31,32,33)/t13?,14-,15?,17?,18?,20?,24?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 562.64 g/mol, XLogP of 4.88, 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-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).