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

C26H38F2N8O2 — CID 134819389

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,4-difluoropiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCC(F)(F)CC3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C26H38F2N8O2/c1-15-6-8-17(9-7-15)14-36-19-20(29-16(2)18-4-3-5-18)30-22(23-33-25(37)38-34-23)31-21(19)32-24(36)35-12-10-26(27,28)11-13-35/h15-18,23,34H,3-14H2,1-2H3,(H,33,37)(H,29,30,31)/t15?,16-,17?,23?/m1/s1
InChIKeyQGRRLWQCEPKDJJ-RDMMYTODSA-N
MW532.64 g/mol
LogP4.73
Rot. Bonds7

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,4-difluoropiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819389) has the molecular formula C26H38F2N8O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,4-difluoropiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,4-difluoropiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819389
Molecular FormulaC26H38F2N8O2
Molecular Weight532.64 g/mol
Exact Mass532.31
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,4-difluoropiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCC(F)(F)CC3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C26H38F2N8O2/c1-15-6-8-17(9-7-15)14-36-19-20(29-16(2)18-4-3-5-18)30-22(23-33-25(37)38-34-23)31-21(19)32-24(36)35-12-10-26(27,28)11-13-35/h15-18,23,34H,3-14H2,1-2H3,(H,33,37)(H,29,30,31)/t15?,16-,17?,23?/m1/s1
InChIKeyQGRRLWQCEPKDJJ-RDMMYTODSA-N
XLogP4.73
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,4-difluoropiperidin-1-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-(4,4-difluoropiperidin-1-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-(4,4-difluoropiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819389) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,4-difluoropiperidin-1-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-(4,4-difluoropiperidin-1-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-(4,4-difluoropiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCC(F)(F)CC3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,4-difluoropiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is QGRRLWQCEPKDJJ-RDMMYTODSA-N. The full InChI is InChI=1S/C26H38F2N8O2/c1-15-6-8-17(9-7-15)14-36-19-20(29-16(2)18-4-3-5-18)30-22(23-33-25(37)38-34-23)31-21(19)32-24(36)35-12-10-26(27,28)11-13-35/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-(4,4-difluoropiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,4-difluoropiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 532.64 g/mol, XLogP of 4.73, 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]-8-(4,4-difluoropiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).