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

C29H46N8O3 — CID 134819411

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCOC(C)(C)C1CCCN1c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H46N8O3/c1-17-11-13-19(14-12-17)16-37-22-23(30-18(2)20-8-6-9-20)31-25(26-34-28(38)40-35-26)32-24(22)33-27(37)36-15-7-10-21(36)29(3,4)39-5/h17-21,26,35H,6-16H2,1-5H3,(H,34,38)(H,30,31,32)/t17?,18-,19?,21?,26?/m1/s1
InChIKeyLQYLASNPYFSZKG-DROVUMLKSA-N
MW554.74 g/mol
LogP4.89
Rot. Bonds9

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819411) has the molecular formula C29H46N8O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(2-methoxypropan-2-yl)pyrrolidin-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-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819411
Molecular FormulaC29H46N8O3
Molecular Weight554.74 g/mol
Exact Mass554.37
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCOC(C)(C)C1CCCN1c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H46N8O3/c1-17-11-13-19(14-12-17)16-37-22-23(30-18(2)20-8-6-9-20)31-25(26-34-28(38)40-35-26)32-24(22)33-27(37)36-15-7-10-21(36)29(3,4)39-5/h17-21,26,35H,6-16H2,1-5H3,(H,34,38)(H,30,31,32)/t17?,18-,19?,21?,26?/m1/s1
InChIKeyLQYLASNPYFSZKG-DROVUMLKSA-N
XLogP4.89
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.74
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(2-methoxypropan-2-yl)pyrrolidin-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-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819411) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(2-methoxypropan-2-yl)pyrrolidin-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-(2-methoxypropan-2-yl)pyrrolidin-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-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is COC(C)(C)C1CCCN1c1nc2nc(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-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is LQYLASNPYFSZKG-DROVUMLKSA-N. The full InChI is InChI=1S/C29H46N8O3/c1-17-11-13-19(14-12-17)16-37-22-23(30-18(2)20-8-6-9-20)31-25(26-34-28(38)40-35-26)32-24(22)33-27(37)36-15-7-10-21(36)29(3,4)39-5/h17-21,26,35H,6-16H2,1-5H3,(H,34,38)(H,30,31,32)/t17?,18-,19?,21?,26?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 554.74 g/mol, XLogP of 4.89, 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-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).