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

C28H44N8O3 — CID 134819357

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(methoxymethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCOCC1CCCCN1c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C28H44N8O3/c1-17-10-12-19(13-11-17)15-36-22-23(29-18(2)20-7-6-8-20)30-25(26-33-28(37)39-34-26)31-24(22)32-27(36)35-14-5-4-9-21(35)16-38-3/h17-21,26,34H,4-16H2,1-3H3,(H,33,37)(H,29,30,31)/t17?,18-,19?,21?,26?/m1/s1
InChIKeyBXBPUXDEQSIYCQ-DROVUMLKSA-N
MW540.71 g/mol
LogP4.50
Rot. Bonds9

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(methoxymethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819357) has the molecular formula C28H44N8O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(methoxymethyl)piperidin-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-[2-(methoxymethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819357
Molecular FormulaC28H44N8O3
Molecular Weight540.71 g/mol
Exact Mass540.35
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(methoxymethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCOCC1CCCCN1c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C28H44N8O3/c1-17-10-12-19(13-11-17)15-36-22-23(29-18(2)20-7-6-8-20)30-25(26-33-28(37)39-34-26)31-24(22)32-27(36)35-14-5-4-9-21(35)16-38-3/h17-21,26,34H,4-16H2,1-3H3,(H,33,37)(H,29,30,31)/t17?,18-,19?,21?,26?/m1/s1
InChIKeyBXBPUXDEQSIYCQ-DROVUMLKSA-N
XLogP4.50
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(methoxymethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]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]-8-[2-(methoxymethyl)piperidin-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-[2-(methoxymethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819357) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(methoxymethyl)piperidin-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-[2-(methoxymethyl)piperidin-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-[2-(methoxymethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is COCC1CCCCN1c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(methoxymethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is BXBPUXDEQSIYCQ-DROVUMLKSA-N. The full InChI is InChI=1S/C28H44N8O3/c1-17-10-12-19(13-11-17)15-36-22-23(29-18(2)20-7-6-8-20)30-25(26-33-28(37)39-34-26)31-24(22)32-27(36)35-14-5-4-9-21(35)16-38-3/h17-21,26,34H,4-16H2,1-3H3,(H,33,37)(H,29,30,31)/t17?,18-,19?,21?,26?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(methoxymethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(methoxymethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 540.71 g/mol, XLogP of 4.50, 9 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-[2-(methoxymethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).