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

C26H38F2N8O3 — CID 134819577

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3C)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1(F)F
InChIInChI=1S/C26H38F2N8O3/c1-14-7-8-17(11-26(14,27)28)12-36-19-20(29-16(3)18-5-4-6-18)30-22(23-33-25(37)39-34-23)31-21(19)32-24(36)35-9-10-38-13-15(35)2/h14-18,23,34H,4-13H2,1-3H3,(H,33,37)(H,29,30,31)/t14?,15-,16-,17?,23?/m1/s1
InChIKeyIULUTHXTUDZACV-LTSDHEGRSA-N
MW548.64 g/mol
LogP3.97
Rot. Bonds7

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819577) has the molecular formula C26H38F2N8O3 and a molecular weight of 548.64 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819577
Molecular FormulaC26H38F2N8O3
Molecular Weight548.64 g/mol
Exact Mass548.30
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3C)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1(F)F
InChIInChI=1S/C26H38F2N8O3/c1-14-7-8-17(11-26(14,27)28)12-36-19-20(29-16(3)18-5-4-6-18)30-22(23-33-25(37)39-34-23)31-21(19)32-24(36)35-9-10-38-13-15(35)2/h14-18,23,34H,4-13H2,1-3H3,(H,33,37)(H,29,30,31)/t14?,15-,16-,17?,23?/m1/s1
InChIKeyIULUTHXTUDZACV-LTSDHEGRSA-N
XLogP3.97
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819577) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCOC[C@H]3C)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1(F)F.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is IULUTHXTUDZACV-LTSDHEGRSA-N. The full InChI is InChI=1S/C26H38F2N8O3/c1-14-7-8-17(11-26(14,27)28)12-36-19-20(29-16(3)18-5-4-6-18)30-22(23-33-25(37)39-34-23)31-21(19)32-24(36)35-9-10-38-13-15(35)2/h14-18,23,34H,4-13H2,1-3H3,(H,33,37)(H,29,30,31)/t14?,15-,16-,17?,23?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 548.64 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).