3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

C29H37F2N7O2 — CID 134819655

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(C(C)(F)c3ccccc3F)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C29H37F2N7O2/c1-16-11-13-18(14-12-16)15-38-22-23(32-17(2)19-7-6-8-19)33-25(26-36-28(39)40-37-26)34-24(22)35-27(38)29(3,31)20-9-4-5-10-21(20)30/h4-5,9-10,16-19,26,37H,6-8,11-15H2,1-3H3,(H,36,39)(H,32,33,34)/t16?,17-,18?,26?,29?/m1/s1
InChIKeyOOHNPKYPDUQBSN-MZTTTYJVSA-N
MW553.66 g/mol
LogP5.87
Rot. Bonds8

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819655) has the molecular formula C29H37F2N7O2 and a molecular weight of 553.66 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819655
Molecular FormulaC29H37F2N7O2
Molecular Weight553.66 g/mol
Exact Mass553.30
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(C(C)(F)c3ccccc3F)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C29H37F2N7O2/c1-16-11-13-18(14-12-16)15-38-22-23(32-17(2)19-7-6-8-19)33-25(26-36-28(39)40-37-26)34-24(22)35-27(38)29(3,31)20-9-4-5-10-21(20)30/h4-5,9-10,16-19,26,37H,6-8,11-15H2,1-3H3,(H,36,39)(H,32,33,34)/t16?,17-,18?,26?,29?/m1/s1
InChIKeyOOHNPKYPDUQBSN-MZTTTYJVSA-N
XLogP5.87
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]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]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819655) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(C(C)(F)c3ccccc3F)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is OOHNPKYPDUQBSN-MZTTTYJVSA-N. The full InChI is InChI=1S/C29H37F2N7O2/c1-16-11-13-18(14-12-16)15-38-22-23(32-17(2)19-7-6-8-19)33-25(26-36-28(39)40-37-26)34-24(22)35-27(38)29(3,31)20-9-4-5-10-21(20)30/h4-5,9-10,16-19,26,37H,6-8,11-15H2,1-3H3,(H,36,39)(H,32,33,34)/t16?,17-,18?,26?,29?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 553.66 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).