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

C28H41N7O3 — CID 134819641

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESC=C(c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1)C1CCOCC1
InChIInChI=1S/C28H41N7O3/c1-16-7-9-19(10-8-16)15-35-22-23(29-18(3)21-5-4-6-21)30-25(26-33-28(36)38-34-26)31-24(22)32-27(35)17(2)20-11-13-37-14-12-20/h16,18-21,26,34H,2,4-15H2,1,3H3,(H,33,36)(H,29,30,31)/t16?,18-,19?,26?/m1/s1
InChIKeyKNBLWWWCRBMECR-SNBSWDBYSA-N
MW523.68 g/mol
LogP4.94
Rot. Bonds8

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819641) has the molecular formula C28H41N7O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819641
Molecular FormulaC28H41N7O3
Molecular Weight523.68 g/mol
Exact Mass523.33
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESC=C(c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1)C1CCOCC1
InChIInChI=1S/C28H41N7O3/c1-16-7-9-19(10-8-16)15-35-22-23(29-18(3)21-5-4-6-21)30-25(26-33-28(36)38-34-26)31-24(22)32-27(35)17(2)20-11-13-37-14-12-20/h16,18-21,26,34H,2,4-15H2,1,3H3,(H,33,36)(H,29,30,31)/t16?,18-,19?,26?/m1/s1
InChIKeyKNBLWWWCRBMECR-SNBSWDBYSA-N
XLogP4.94
TPSA115.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]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-[1-(oxan-4-yl)ethenyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819641) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]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-[1-(oxan-4-yl)ethenyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is C=C(c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1)C1CCOCC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is KNBLWWWCRBMECR-SNBSWDBYSA-N. The full InChI is InChI=1S/C28H41N7O3/c1-16-7-9-19(10-8-16)15-35-22-23(29-18(3)21-5-4-6-21)30-25(26-33-28(36)38-34-26)31-24(22)32-27(35)17(2)20-11-13-37-14-12-20/h16,18-21,26,34H,2,4-15H2,1,3H3,(H,33,36)(H,29,30,31)/t16?,18-,19?,26?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 523.68 g/mol, XLogP of 4.94, 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]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).