3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

C28H42N8O2 — CID 134819349

IUPAC3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3C4CCCC3CC4)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C28H42N8O2/c1-16-9-11-18(12-10-16)15-35-22-23(29-17(2)19-5-3-6-19)30-25(26-33-28(37)38-34-26)31-24(22)32-27(35)36-20-7-4-8-21(36)14-13-20/h16-21,26,34H,3-15H2,1-2H3,(H,33,37)(H,29,30,31)/t16?,17-,18?,20?,21?,26?/m1/s1
InChIKeyJICXWKDLWYBOMS-WVCVPRRTSA-N
MW522.70 g/mol
LogP5.02
Rot. Bonds7

About 3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819349) has the molecular formula C28H42N8O2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819349
Molecular FormulaC28H42N8O2
Molecular Weight522.70 g/mol
Exact Mass522.34
IUPAC Name3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3C4CCCC3CC4)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C28H42N8O2/c1-16-9-11-18(12-10-16)15-35-22-23(29-17(2)19-5-3-6-19)30-25(26-33-28(37)38-34-26)31-24(22)32-27(35)36-20-7-4-8-21(36)14-13-20/h16-21,26,34H,3-15H2,1-2H3,(H,33,37)(H,29,30,31)/t16?,17-,18?,20?,21?,26?/m1/s1
InChIKeyJICXWKDLWYBOMS-WVCVPRRTSA-N
XLogP5.02
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-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-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819349) is 3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3C4CCCC3CC4)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is JICXWKDLWYBOMS-WVCVPRRTSA-N. The full InChI is InChI=1S/C28H42N8O2/c1-16-9-11-18(12-10-16)15-35-22-23(29-17(2)19-5-3-6-19)30-25(26-33-28(37)38-34-26)31-24(22)32-27(35)36-20-7-4-8-21(36)14-13-20/h16-21,26,34H,3-15H2,1-2H3,(H,33,37)(H,29,30,31)/t16?,17-,18?,20?,21?,26?/m1/s1.
What are the key properties of 3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 522.70 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).