methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate

C30H41N5O4 — CID 126706183

IUPACmethyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1ccc(Nc2nc(C3CCCCC3)c3ncn(C4CCCCO4)c3n2)cc1
InChIInChI=1S/C30H41N5O4/c1-37-26(36)14-7-2-3-9-19-38-24-17-15-23(16-18-24)32-30-33-27(22-11-5-4-6-12-22)28-29(34-30)35(21-31-28)25-13-8-10-20-39-25/h15-18,21-22,25H,2-14,19-20H2,1H3,(H,32,33,34)
InChIKeyFFZFVTPDAXKOCB-UHFFFAOYSA-N
MW535.69 g/mol
LogP6.82
Rot. Bonds12

About methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate

methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate (PubChem CID 126706183) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate.

Molecular Properties

Compound Namemethyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate
PubChem CID126706183
Molecular FormulaC30H41N5O4
Molecular Weight535.69 g/mol
Exact Mass535.32
IUPAC Namemethyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1ccc(Nc2nc(C3CCCCC3)c3ncn(C4CCCCO4)c3n2)cc1
InChIInChI=1S/C30H41N5O4/c1-37-26(36)14-7-2-3-9-19-38-24-17-15-23(16-18-24)32-30-33-27(22-11-5-4-6-12-22)28-29(34-30)35(21-31-28)25-13-8-10-20-39-25/h15-18,21-22,25H,2-14,19-20H2,1H3,(H,32,33,34)
InChIKeyFFZFVTPDAXKOCB-UHFFFAOYSA-N
XLogP6.82
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 56.82
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-[[6-cyclohexyl-9-(oxan-2-yl)purin-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
7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide
CID 118515604
1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one
CID 126706153
methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 134260843
methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 126710743
N-(4-ethoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575289
methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate
CID 163209787
methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate
CID 126710787
2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
CID 118515627
6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
CID 146575194
N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574792
methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate
CID 126710758

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate?
The IUPAC name of methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate (CID 126706183) is methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate.
What is the SMILES notation for methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate?
The canonical SMILES for methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate is COC(=O)CCCCCCOc1ccc(Nc2nc(C3CCCCC3)c3ncn(C4CCCCO4)c3n2)cc1.
What is the InChIKey of methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate?
The InChIKey is FFZFVTPDAXKOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O4/c1-37-26(36)14-7-2-3-9-19-38-24-17-15-23(16-18-24)32-30-33-27(22-11-5-4-6-12-22)28-29(34-30)35(21-31-28)25-13-8-10-20-39-25/h15-18,21-22,25H,2-14,19-20H2,1H3,(H,32,33,34).
What are the key properties of methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate?
methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate has a molecular weight of 535.69 g/mol, XLogP of 6.82, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate is sourced from PubChem (CID 126706183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).