methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate

C26H37N6O3P — CID 134260843

IUPACmethyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1ccc(Nc2nc(NC3CCCCC3)c3ncn(PC)c3n2)cc1
InChIInChI=1S/C26H37N6O3P/c1-34-22(33)12-8-3-4-9-17-35-21-15-13-20(14-16-21)29-26-30-24(28-19-10-6-5-7-11-19)23-25(31-26)32(36-2)18-27-23/h13-16,18-19,36H,3-12,17H2,1-2H3,(H2,28,29,30,31)
InChIKeyZGUWOAQWOFSLSL-UHFFFAOYSA-N
MW512.60 g/mol
LogP5.89
Rot. Bonds13

About methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate

methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate (PubChem CID 134260843) has the molecular formula C26H37N6O3P and a molecular weight of 512.60 g/mol. Its IUPAC name is methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate.

Molecular Properties

Compound Namemethyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate
PubChem CID134260843
Molecular FormulaC26H37N6O3P
Molecular Weight512.60 g/mol
Exact Mass512.27
IUPAC Namemethyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1ccc(Nc2nc(NC3CCCCC3)c3ncn(PC)c3n2)cc1
InChIInChI=1S/C26H37N6O3P/c1-34-22(33)12-8-3-4-9-17-35-21-15-13-20(14-16-21)29-26-30-24(28-19-10-6-5-7-11-19)23-25(31-26)32(36-2)18-27-23/h13-16,18-19,36H,3-12,17H2,1-2H3,(H2,28,29,30,31)
InChIKeyZGUWOAQWOFSLSL-UHFFFAOYSA-N
XLogP5.89
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate with MolForge

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Related Compounds

methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
CID 142735246
ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate
CID 144961981
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
ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
CID 144961958
methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate
CID 126706183
7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide
CID 118515604
methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate
CID 126710758
6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid
CID 144961945
8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one
CID 159019262
methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate
CID 163209787
4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide
CID 144961967

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate?
The IUPAC name of methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate (CID 134260843) is methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate.
What is the SMILES notation for methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate?
The canonical SMILES for methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate is COC(=O)CCCCCCOc1ccc(Nc2nc(NC3CCCCC3)c3ncn(PC)c3n2)cc1.
What is the InChIKey of methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate?
The InChIKey is ZGUWOAQWOFSLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N6O3P/c1-34-22(33)12-8-3-4-9-17-35-21-15-13-20(14-16-21)29-26-30-24(28-19-10-6-5-7-11-19)23-25(31-26)32(36-2)18-27-23/h13-16,18-19,36H,3-12,17H2,1-2H3,(H2,28,29,30,31).
What are the key properties of methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate?
methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate has a molecular weight of 512.60 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate is sourced from PubChem (CID 134260843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).