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

C21H29N7O2 — CID 90338207

IUPAC5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2cnc3nc(-c4n[nH]c(=O)o4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C21H29N7O2/c1-12-6-8-14(9-7-12)10-28-11-22-17-16(28)18(23-13(2)15-4-3-5-15)25-19(24-17)20-26-27-21(29)30-20/h11-15H,3-10H2,1-2H3,(H,27,29)(H,23,24,25)/t12?,13-,14?/m1/s1
InChIKeyOEDCVDOMXMWOOP-ROKHWSDSSA-N
MW411.51 g/mol
LogP3.60
Rot. Bonds6

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

5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90338207) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90338207
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2cnc3nc(-c4n[nH]c(=O)o4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C21H29N7O2/c1-12-6-8-14(9-7-12)10-28-11-22-17-16(28)18(23-13(2)15-4-3-5-15)25-19(24-17)20-26-27-21(29)30-20/h11-15H,3-10H2,1-2H3,(H,27,29)(H,23,24,25)/t12?,13-,14?/m1/s1
InChIKeyOEDCVDOMXMWOOP-ROKHWSDSSA-N
XLogP3.60
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[(2s)-2-(trifluoromethyl) pyrrolidin-1-yl]-7h-purin-2-yl)-1,3,4-oxadiazol-2(3h)-one
CID 90325526
5-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-(hexahydrocyclopenta [b][1,4]oxazin-4(4ah)-yl)-7-[(trans-4-methylcyclohexyl) methyl]-7h-purin-2-yl)-1,3,4-oxadiazol-2(3h)-one (diastereomer 1)
CID 77847122
6-{[(1r)-1-Cyclobutylethyl]amino}-8-methyl-7-[(trans-4-methylcyclohexyl)methyl]-7h-purine-2-carboxylic acid
CID 90318190
5-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[(cis)-octahydro-4h-1,4-benzoxazin-4-yl]-7h-purin-2-yl)-1,3,4-oxadiazol-2(3h)-one (diastereomer 1)
CID 90325077
5-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[(3r)-3-methylmorpholin-4-yl]-7h-purin-2-yl)-1,3,4-oxadiazol-2(3h)-one
CID 90325514
5-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-[(cis)-2,3-dimethylmorpholin-4-yl]-7-[(trans-4-methylcyclohexyl) methyl]-7h-purin-2-yl)-1,3,4-oxadiazol-2(3h)-one (diastereomer 1)
CID 90325531
6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[methyl(2-methylpropyl)amino]-7h-purine-2-carboxylic acid
CID 118558631
5-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-cyclohexyl-7-[(trans-4-methylcyclohexyl)methyl]-7h-purin-2-yl)-1,3,4-oxadiazol-2(3h)-one
CID 118558793
5-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[1-(4-methylcyclohexyl)ethyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 118558803
5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-ethenyl-8-[(5S)-2-[(3S)-3-methylcyclohexyl]-5-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 134468199
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136295562
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136295603

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90338207) is 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2cnc3nc(-c4n[nH]c(=O)o4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is OEDCVDOMXMWOOP-ROKHWSDSSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-12-6-8-14(9-7-12)10-28-11-22-17-16(28)18(23-13(2)15-4-3-5-15)25-19(24-17)20-26-27-21(29)30-20/h11-15H,3-10H2,1-2H3,(H,27,29)(H,23,24,25)/t12?,13-,14?/m1/s1.
What are the key properties of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 411.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90338207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).