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

C27H42N8O2 — CID 134819351

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpyrrolidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCCC1CCCN1c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C27H42N8O2/c1-4-20-9-6-14-34(20)26-31-23-21(35(26)15-18-12-10-16(2)11-13-18)22(28-17(3)19-7-5-8-19)29-24(30-23)25-32-27(36)37-33-25/h16-20,25,33H,4-15H2,1-3H3,(H,32,36)(H,28,29,30)/t16?,17-,18?,20?,25?/m1/s1
InChIKeyGCYOQYSGHXZRLJ-IMJKMULGSA-N
MW510.69 g/mol
LogP4.87
Rot. Bonds8

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpyrrolidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819351) has the molecular formula C27H42N8O2 and a molecular weight of 510.69 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpyrrolidin-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-ethylpyrrolidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819351
Molecular FormulaC27H42N8O2
Molecular Weight510.69 g/mol
Exact Mass510.34
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpyrrolidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCCC1CCCN1c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C27H42N8O2/c1-4-20-9-6-14-34(20)26-31-23-21(35(26)15-18-12-10-16(2)11-13-18)22(28-17(3)19-7-5-8-19)29-24(30-23)25-32-27(36)37-33-25/h16-20,25,33H,4-15H2,1-3H3,(H,32,36)(H,28,29,30)/t16?,17-,18?,20?,25?/m1/s1
InChIKeyGCYOQYSGHXZRLJ-IMJKMULGSA-N
XLogP4.87
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.69
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpyrrolidin-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-(2-ethylpyrrolidin-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-ethylpyrrolidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819351) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpyrrolidin-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-ethylpyrrolidin-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-ethylpyrrolidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CCC1CCCN1c1nc2nc(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-ethylpyrrolidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is GCYOQYSGHXZRLJ-IMJKMULGSA-N. The full InChI is InChI=1S/C27H42N8O2/c1-4-20-9-6-14-34(20)26-31-23-21(35(26)15-18-12-10-16(2)11-13-18)22(28-17(3)19-7-5-8-19)29-24(30-23)25-32-27(36)37-33-25/h16-20,25,33H,4-15H2,1-3H3,(H,32,36)(H,28,29,30)/t16?,17-,18?,20?,25?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpyrrolidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpyrrolidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 510.69 g/mol, XLogP of 4.87, 8 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-(2-ethylpyrrolidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).