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

C26H38F2N8O3 — CID 134819408

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(6,6-difluoro-1,4-oxazepan-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCOCC(F)(F)C3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C26H38F2N8O3/c1-15-6-8-17(9-7-15)12-36-19-20(29-16(2)18-4-3-5-18)30-22(23-33-25(37)39-34-23)31-21(19)32-24(36)35-10-11-38-14-26(27,28)13-35/h15-18,23,34H,3-14H2,1-2H3,(H,33,37)(H,29,30,31)/t15?,16-,17?,23?/m1/s1
InChIKeyUKKOVBJOMLRFLO-RDMMYTODSA-N
MW548.64 g/mol
LogP3.97
Rot. Bonds7

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(6,6-difluoro-1,4-oxazepan-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819408) has the molecular formula C26H38F2N8O3 and a molecular weight of 548.64 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(6,6-difluoro-1,4-oxazepan-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(6,6-difluoro-1,4-oxazepan-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819408
Molecular FormulaC26H38F2N8O3
Molecular Weight548.64 g/mol
Exact Mass548.30
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(6,6-difluoro-1,4-oxazepan-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCOCC(F)(F)C3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C26H38F2N8O3/c1-15-6-8-17(9-7-15)12-36-19-20(29-16(2)18-4-3-5-18)30-22(23-33-25(37)39-34-23)31-21(19)32-24(36)35-10-11-38-14-26(27,28)13-35/h15-18,23,34H,3-14H2,1-2H3,(H,33,37)(H,29,30,31)/t15?,16-,17?,23?/m1/s1
InChIKeyUKKOVBJOMLRFLO-RDMMYTODSA-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]-8-(6,6-difluoro-1,4-oxazepan-4-yl)-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-(6,6-difluoro-1,4-oxazepan-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(6,6-difluoro-1,4-oxazepan-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819408) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(6,6-difluoro-1,4-oxazepan-4-yl)-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-(6,6-difluoro-1,4-oxazepan-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(6,6-difluoro-1,4-oxazepan-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCOCC(F)(F)C3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(6,6-difluoro-1,4-oxazepan-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is UKKOVBJOMLRFLO-RDMMYTODSA-N. The full InChI is InChI=1S/C26H38F2N8O3/c1-15-6-8-17(9-7-15)12-36-19-20(29-16(2)18-4-3-5-18)30-22(23-33-25(37)39-34-23)31-21(19)32-24(36)35-10-11-38-14-26(27,28)13-35/h15-18,23,34H,3-14H2,1-2H3,(H,33,37)(H,29,30,31)/t15?,16-,17?,23?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(6,6-difluoro-1,4-oxazepan-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(6,6-difluoro-1,4-oxazepan-4-yl)-7-[(4-methylcyclohexyl)methyl]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]-8-(6,6-difluoro-1,4-oxazepan-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).