3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one

C26H40N8O3 — CID 137283647

IUPAC3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESC=Nc1nc(-c2noc(=O)[nH]2)nc(N[C@H](C)C2CCC2)c1N(CC1CCCCC1)CN1CCOC[C@@H]1C
InChIInChI=1S/C26H40N8O3/c1-17-15-36-13-12-33(17)16-34(14-19-8-5-4-6-9-19)21-22(27-3)29-24(25-31-26(35)37-32-25)30-23(21)28-18(2)20-10-7-11-20/h17-20H,3-16H2,1-2H3,(H,28,29,30)(H,31,32,35)/t17-,18+/m0/s1
InChIKeyFNONCZWDKATMLR-ZWKOTPCHSA-N
MW512.66 g/mol
LogP3.82
Rot. Bonds10

About 3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137283647) has the molecular formula C26H40N8O3 and a molecular weight of 512.66 g/mol. Its IUPAC name is 3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137283647
Molecular FormulaC26H40N8O3
Molecular Weight512.66 g/mol
Exact Mass512.32
IUPAC Name3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESC=Nc1nc(-c2noc(=O)[nH]2)nc(N[C@H](C)C2CCC2)c1N(CC1CCCCC1)CN1CCOC[C@@H]1C
InChIInChI=1S/C26H40N8O3/c1-17-15-36-13-12-33(17)16-34(14-19-8-5-4-6-9-19)21-22(27-3)29-24(25-31-26(35)37-32-25)30-23(21)28-18(2)20-10-7-11-20/h17-20H,3-16H2,1-2H3,(H,28,29,30)(H,31,32,35)/t17-,18+/m0/s1
InChIKeyFNONCZWDKATMLR-ZWKOTPCHSA-N
XLogP3.82
TPSA124.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137283691
4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol
CID 144678116
3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137283781
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
3-[8-cyclobutyl-6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137053558
[(Z)-[1-[1-[6-[[(1R)-1-cyclobutylethyl]amino]-7-(cyclohexylmethyl)-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]pyrrolidin-2-yl]-1-iminopropan-2-ylidene]amino]oxidanium
CID 144678383
3-[8-(2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridin-5-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137017542
3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632763
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]-8-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632590
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632768

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137283647) is 3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one is C=Nc1nc(-c2noc(=O)[nH]2)nc(N[C@H](C)C2CCC2)c1N(CC1CCCCC1)CN1CCOC[C@@H]1C.
What is the InChIKey of 3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is FNONCZWDKATMLR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H40N8O3/c1-17-15-36-13-12-33(17)16-34(14-19-8-5-4-6-9-19)21-22(27-3)29-24(25-31-26(35)37-32-25)30-23(21)28-18(2)20-10-7-11-20/h17-20H,3-16H2,1-2H3,(H,28,29,30)(H,31,32,35)/t17-,18+/m0/s1.
What are the key properties of 3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 512.66 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137283647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).