5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one

C26H37N7O3 — CID 134467971

IUPAC5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCOCC3)nc3nc(-c4n[nH]c(=O)o4)nc(C4CCCC(C)C4)c32)CC1
InChIInChI=1S/C26H37N7O3/c1-16-6-8-18(9-7-16)15-33-21-20(19-5-3-4-17(2)14-19)27-23(24-30-31-26(34)36-24)28-22(21)29-25(33)32-10-12-35-13-11-32/h16-19H,3-15H2,1-2H3,(H,31,34)
InChIKeyHUPWSSUPCKRPMR-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.13
Rot. Bonds5

About 5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one

5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 134467971) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is 5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID134467971
Molecular FormulaC26H37N7O3
Molecular Weight495.63 g/mol
Exact Mass495.30
IUPAC Name5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCOCC3)nc3nc(-c4n[nH]c(=O)o4)nc(C4CCCC(C)C4)c32)CC1
InChIInChI=1S/C26H37N7O3/c1-16-6-8-18(9-7-16)15-33-21-20(19-5-3-4-17(2)14-19)27-23(24-30-31-26(34)36-24)28-22(21)29-25(33)32-10-12-35-13-11-32/h16-19H,3-15H2,1-2H3,(H,31,34)
InChIKeyHUPWSSUPCKRPMR-UHFFFAOYSA-N
XLogP4.13
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform
CID 144678360
5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 90319354
5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 118558663
carbamoyl 6-cyclohexyl-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate
CID 144678392
5-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 90320167
5-[6-(5-chloro-2-methoxy-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 90319691
3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632400
5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 90319574
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
5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 118558536
4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine
CID 118558979
5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 90323185

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 134467971) is 5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(N3CCOCC3)nc3nc(-c4n[nH]c(=O)o4)nc(C4CCCC(C)C4)c32)CC1.
What is the InChIKey of 5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is HUPWSSUPCKRPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O3/c1-16-6-8-18(9-7-16)15-33-21-20(19-5-3-4-17(2)14-19)27-23(24-30-31-26(34)36-24)28-22(21)29-25(33)32-10-12-35-13-11-32/h16-19H,3-15H2,1-2H3,(H,31,34).
What are the key properties of 5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 495.63 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-methylcyclohexyl)-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134467971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).