methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate

C26H34N6O3 — CID 163209787

IUPACmethyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1ccc(Nc2nccc(-c3cn(C4CCCCC4)nn3)n2)cc1
InChIInChI=1S/C26H34N6O3/c1-34-25(33)11-7-2-3-8-18-35-22-14-12-20(13-15-22)28-26-27-17-16-23(29-26)24-19-32(31-30-24)21-9-5-4-6-10-21/h12-17,19,21H,2-11,18H2,1H3,(H,27,28,29)
InChIKeyDEUDGCBAVYOSAL-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.49
Rot. Bonds12

About methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate

methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate (PubChem CID 163209787) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate.

Molecular Properties

Compound Namemethyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate
PubChem CID163209787
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Namemethyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1ccc(Nc2nccc(-c3cn(C4CCCCC4)nn3)n2)cc1
InChIInChI=1S/C26H34N6O3/c1-34-25(33)11-7-2-3-8-18-35-22-14-12-20(13-15-22)28-26-27-17-16-23(29-26)24-19-32(31-30-24)21-9-5-4-6-10-21/h12-17,19,21H,2-11,18H2,1H3,(H,27,28,29)
InChIKeyDEUDGCBAVYOSAL-UHFFFAOYSA-N
XLogP5.49
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate with MolForge

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Related Compounds

4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 162719980
[2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate
CID 175191252
methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 134260843
methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
CID 142735246
methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate
CID 126706183
methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 126710743
methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate
CID 126710787
methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate
CID 126710758
1-cyclohexyl-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide
CID 42197797
N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150142
4-N-cycloheptyl-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112899904
4-N-cycloheptyl-2-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112899906

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate?
The IUPAC name of methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate (CID 163209787) is methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate.
What is the SMILES notation for methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate?
The canonical SMILES for methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate is COC(=O)CCCCCCOc1ccc(Nc2nccc(-c3cn(C4CCCCC4)nn3)n2)cc1.
What is the InChIKey of methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate?
The InChIKey is DEUDGCBAVYOSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-34-25(33)11-7-2-3-8-18-35-22-14-12-20(13-15-22)28-26-27-17-16-23(29-26)24-19-32(31-30-24)21-9-5-4-6-10-21/h12-17,19,21H,2-11,18H2,1H3,(H,27,28,29).
What are the key properties of methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate?
methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate has a molecular weight of 478.60 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate is sourced from PubChem (CID 163209787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).