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

C22H33N7O2 — CID 134819593

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCc1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C22H33N7O2/c1-12-7-9-15(10-8-12)11-29-14(3)24-19-17(29)18(23-13(2)16-5-4-6-16)25-20(26-19)21-27-22(30)31-28-21/h12-13,15-16,21,28H,4-11H2,1-3H3,(H,27,30)(H,23,25,26)/t12?,13-,15?,21?/m1/s1
InChIKeyINWRYAZXBCOHQI-LRPRXGKESA-N
MW427.55 g/mol
LogP3.80
Rot. Bonds6

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819593) has the molecular formula C22H33N7O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819593
Molecular FormulaC22H33N7O2
Molecular Weight427.55 g/mol
Exact Mass427.27
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCc1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C22H33N7O2/c1-12-7-9-15(10-8-12)11-29-14(3)24-19-17(29)18(23-13(2)16-5-4-6-16)25-20(26-19)21-27-22(30)31-28-21/h12-13,15-16,21,28H,4-11H2,1-3H3,(H,27,30)(H,23,25,26)/t12?,13-,15?,21?/m1/s1
InChIKeyINWRYAZXBCOHQI-LRPRXGKESA-N
XLogP3.80
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819593) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-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-methyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is Cc1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is INWRYAZXBCOHQI-LRPRXGKESA-N. The full InChI is InChI=1S/C22H33N7O2/c1-12-7-9-15(10-8-12)11-29-14(3)24-19-17(29)18(23-13(2)16-5-4-6-16)25-20(26-19)21-27-22(30)31-28-21/h12-13,15-16,21,28H,4-11H2,1-3H3,(H,27,30)(H,23,25,26)/t12?,13-,15?,21?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 427.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-methyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).