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

C30H48N8O2 — CID 134819340

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC(C)CC1CCCCN1c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C30H48N8O2/c1-18(2)16-23-10-5-6-15-37(23)29-34-26-24(38(29)17-21-13-11-19(3)12-14-21)25(31-20(4)22-8-7-9-22)32-27(33-26)28-35-30(39)40-36-28/h18-23,28,36H,5-17H2,1-4H3,(H,35,39)(H,31,32,33)/t19?,20-,21?,23?,28?/m1/s1
InChIKeyLTMHAQQVWKRDSM-UTQZNNRHSA-N
MW552.77 g/mol
LogP5.90
Rot. Bonds9

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819340) has the molecular formula C30H48N8O2 and a molecular weight of 552.77 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819340
Molecular FormulaC30H48N8O2
Molecular Weight552.77 g/mol
Exact Mass552.39
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC(C)CC1CCCCN1c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C30H48N8O2/c1-18(2)16-23-10-5-6-15-37(23)29-34-26-24(38(29)17-21-13-11-19(3)12-14-21)25(31-20(4)22-8-7-9-22)32-27(33-26)28-35-30(39)40-36-28/h18-23,28,36H,5-17H2,1-4H3,(H,35,39)(H,31,32,33)/t19?,20-,21?,23?,28?/m1/s1
InChIKeyLTMHAQQVWKRDSM-UTQZNNRHSA-N
XLogP5.90
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.77
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]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-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819340) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]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-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC(C)CC1CCCCN1c1nc2nc(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-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is LTMHAQQVWKRDSM-UTQZNNRHSA-N. The full InChI is InChI=1S/C30H48N8O2/c1-18(2)16-23-10-5-6-15-37(23)29-34-26-24(38(29)17-21-13-11-19(3)12-14-21)25(31-20(4)22-8-7-9-22)32-27(33-26)28-35-30(39)40-36-28/h18-23,28,36H,5-17H2,1-4H3,(H,35,39)(H,31,32,33)/t19?,20-,21?,23?,28?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 552.77 g/mol, XLogP of 5.90, 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-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).