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

C25H40N8O2 — CID 134819362

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(propyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCCCN(C)c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C25H40N8O2/c1-5-13-32(4)24-29-21-19(33(24)14-17-11-9-15(2)10-12-17)20(26-16(3)18-7-6-8-18)27-22(28-21)23-30-25(34)35-31-23/h15-18,23,31H,5-14H2,1-4H3,(H,30,34)(H,26,27,28)/t15?,16-,17?,23?/m1/s1
InChIKeyFOQXTFXZIAYXHJ-RDMMYTODSA-N
MW484.65 g/mol
LogP4.34
Rot. Bonds9

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(propyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819362) has the molecular formula C25H40N8O2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(propyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(propyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819362
Molecular FormulaC25H40N8O2
Molecular Weight484.65 g/mol
Exact Mass484.33
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(propyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCCCN(C)c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C25H40N8O2/c1-5-13-32(4)24-29-21-19(33(24)14-17-11-9-15(2)10-12-17)20(26-16(3)18-7-6-8-18)27-22(28-21)23-30-25(34)35-31-23/h15-18,23,31H,5-14H2,1-4H3,(H,30,34)(H,26,27,28)/t15?,16-,17?,23?/m1/s1
InChIKeyFOQXTFXZIAYXHJ-RDMMYTODSA-N
XLogP4.34
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(propyl)amino]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-[methyl(propyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(propyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819362) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(propyl)amino]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-[methyl(propyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(propyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CCCN(C)c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(propyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is FOQXTFXZIAYXHJ-RDMMYTODSA-N. The full InChI is InChI=1S/C25H40N8O2/c1-5-13-32(4)24-29-21-19(33(24)14-17-11-9-15(2)10-12-17)20(26-16(3)18-7-6-8-18)27-22(28-21)23-30-25(34)35-31-23/h15-18,23,31H,5-14H2,1-4H3,(H,30,34)(H,26,27,28)/t15?,16-,17?,23?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(propyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(propyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 484.65 g/mol, XLogP of 4.34, 9 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-[methyl(propyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).