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

C27H41FN8O2 — CID 134819358

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(fluoromethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCCCC3CF)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H41FN8O2/c1-16-9-11-18(12-10-16)15-36-21-22(29-17(2)19-6-5-7-19)30-24(25-33-27(37)38-34-25)31-23(21)32-26(36)35-13-4-3-8-20(35)14-28/h16-20,25,34H,3-15H2,1-2H3,(H,33,37)(H,29,30,31)/t16?,17-,18?,20?,25?/m1/s1
InChIKeyGGFSWPDGQWUQKS-IMJKMULGSA-N
MW528.68 g/mol
LogP4.82
Rot. Bonds8

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(fluoromethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819358) has the molecular formula C27H41FN8O2 and a molecular weight of 528.68 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(fluoromethyl)piperidin-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-(fluoromethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819358
Molecular FormulaC27H41FN8O2
Molecular Weight528.68 g/mol
Exact Mass528.33
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(fluoromethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCCCC3CF)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H41FN8O2/c1-16-9-11-18(12-10-16)15-36-21-22(29-17(2)19-6-5-7-19)30-24(25-33-27(37)38-34-25)31-23(21)32-26(36)35-13-4-3-8-20(35)14-28/h16-20,25,34H,3-15H2,1-2H3,(H,33,37)(H,29,30,31)/t16?,17-,18?,20?,25?/m1/s1
InChIKeyGGFSWPDGQWUQKS-IMJKMULGSA-N
XLogP4.82
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(fluoromethyl)piperidin-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-(fluoromethyl)piperidin-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-(fluoromethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819358) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(fluoromethyl)piperidin-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-(fluoromethyl)piperidin-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-(fluoromethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCCCC3CF)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(fluoromethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is GGFSWPDGQWUQKS-IMJKMULGSA-N. The full InChI is InChI=1S/C27H41FN8O2/c1-16-9-11-18(12-10-16)15-36-21-22(29-17(2)19-6-5-7-19)30-24(25-33-27(37)38-34-25)31-23(21)32-26(36)35-13-4-3-8-20(35)14-28/h16-20,25,34H,3-15H2,1-2H3,(H,33,37)(H,29,30,31)/t16?,17-,18?,20?,25?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(fluoromethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(fluoromethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 528.68 g/mol, XLogP of 4.82, 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-(fluoromethyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).