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

C26H39FN8O2 — CID 134819343

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCC[C@H]3CF)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C26H39FN8O2/c1-15-8-10-17(11-9-15)14-35-20-21(28-16(2)18-5-3-6-18)29-23(24-32-26(36)37-33-24)30-22(20)31-25(35)34-12-4-7-19(34)13-27/h15-19,24,33H,3-14H2,1-2H3,(H,32,36)(H,28,29,30)/t15?,16-,17?,19+,24?/m1/s1
InChIKeyFXOQDQJLRRLRLS-MTWLQJMTSA-N
MW514.65 g/mol
LogP4.43
Rot. Bonds8

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819343) has the molecular formula C26H39FN8O2 and a molecular weight of 514.65 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(2S)-2-(fluoromethyl)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-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819343
Molecular FormulaC26H39FN8O2
Molecular Weight514.65 g/mol
Exact Mass514.32
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCC[C@H]3CF)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C26H39FN8O2/c1-15-8-10-17(11-9-15)14-35-20-21(28-16(2)18-5-3-6-18)29-23(24-32-26(36)37-33-24)30-22(20)31-25(35)34-12-4-7-19(34)13-27/h15-19,24,33H,3-14H2,1-2H3,(H,32,36)(H,28,29,30)/t15?,16-,17?,19+,24?/m1/s1
InChIKeyFXOQDQJLRRLRLS-MTWLQJMTSA-N
XLogP4.43
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(2S)-2-(fluoromethyl)pyrrolidin-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-[(2S)-2-(fluoromethyl)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-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819343) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(2S)-2-(fluoromethyl)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-[(2S)-2-(fluoromethyl)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-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCC[C@H]3CF)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is FXOQDQJLRRLRLS-MTWLQJMTSA-N. The full InChI is InChI=1S/C26H39FN8O2/c1-15-8-10-17(11-9-15)14-35-20-21(28-16(2)18-5-3-6-18)29-23(24-32-26(36)37-33-24)30-22(20)31-25(35)34-12-4-7-19(34)13-27/h15-19,24,33H,3-14H2,1-2H3,(H,32,36)(H,28,29,30)/t15?,16-,17?,19+,24?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 514.65 g/mol, XLogP of 4.43, 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-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).