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

C25H36FN7O2 — CID 134819660

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluorocyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(C3(F)CCC3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C25H36FN7O2/c1-14-7-9-16(10-8-14)13-33-18-19(27-15(2)17-5-3-6-17)28-21(22-31-24(34)35-32-22)29-20(18)30-23(33)25(26)11-4-12-25/h14-17,22,32H,3-13H2,1-2H3,(H,31,34)(H,27,28,29)/t14?,15-,16?,22?/m1/s1
InChIKeyNHGFWNMGTXPCSL-AQNLCMAZSA-N
MW485.61 g/mol
LogP4.84
Rot. Bonds7

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluorocyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819660) has the molecular formula C25H36FN7O2 and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluorocyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluorocyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819660
Molecular FormulaC25H36FN7O2
Molecular Weight485.61 g/mol
Exact Mass485.29
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluorocyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(C3(F)CCC3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C25H36FN7O2/c1-14-7-9-16(10-8-14)13-33-18-19(27-15(2)17-5-3-6-17)28-21(22-31-24(34)35-32-22)29-20(18)30-23(33)25(26)11-4-12-25/h14-17,22,32H,3-13H2,1-2H3,(H,31,34)(H,27,28,29)/t14?,15-,16?,22?/m1/s1
InChIKeyNHGFWNMGTXPCSL-AQNLCMAZSA-N
XLogP4.84
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819622
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819398
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(1,4-oxazepan-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819409
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819396
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluoro-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819618
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)-1-hydroxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819635
3-[6-(1-cyclobutylethylamino)-8-(1-hydroxycyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137050073
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[1-(4-methylcyclohexyl)ethyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819573
3-[8-cyclobutyl-6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137053558
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819570
3-[8-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137152706
3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136954941

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluorocyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluorocyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819660) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluorocyclobutyl)-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-(1-fluorocyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluorocyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(C3(F)CCC3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluorocyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is NHGFWNMGTXPCSL-AQNLCMAZSA-N. The full InChI is InChI=1S/C25H36FN7O2/c1-14-7-9-16(10-8-14)13-33-18-19(27-15(2)17-5-3-6-17)28-21(22-31-24(34)35-32-22)29-20(18)30-23(33)25(26)11-4-12-25/h14-17,22,32H,3-13H2,1-2H3,(H,31,34)(H,27,28,29)/t14?,15-,16?,22?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluorocyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluorocyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 485.61 g/mol, XLogP of 4.84, 7 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-(1-fluorocyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).