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

C26H36IN6O3P — CID 126710743

IUPACmethyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1ccc(Nc2nc(N(C)C3CCCCC3)c3ncn(PI)c3n2)cc1
InChIInChI=1S/C26H36IN6O3P/c1-32(20-10-6-5-7-11-20)24-23-25(33(37-27)18-28-23)31-26(30-24)29-19-13-15-21(16-14-19)36-17-9-4-3-8-12-22(34)35-2/h13-16,18,20,37H,3-12,17H2,1-2H3,(H,29,30,31)
InChIKeyBHTXCTQPJWJQJO-UHFFFAOYSA-N
MW638.49 g/mol
LogP6.63
Rot. Bonds13

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

methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate (PubChem CID 126710743) has the molecular formula C26H36IN6O3P and a molecular weight of 638.49 g/mol. Its IUPAC name is methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate.

Molecular Properties

Compound Namemethyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate
PubChem CID126710743
Molecular FormulaC26H36IN6O3P
Molecular Weight638.49 g/mol
Exact Mass638.16
IUPAC Namemethyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1ccc(Nc2nc(N(C)C3CCCCC3)c3ncn(PI)c3n2)cc1
InChIInChI=1S/C26H36IN6O3P/c1-32(20-10-6-5-7-11-20)24-23-25(33(37-27)18-28-23)31-26(30-24)29-19-13-15-21(16-14-19)36-17-9-4-3-8-12-22(34)35-2/h13-16,18,20,37H,3-12,17H2,1-2H3,(H,29,30,31)
InChIKeyBHTXCTQPJWJQJO-UHFFFAOYSA-N
XLogP6.63
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.49
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 134260843
methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate
CID 126710758
ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate
CID 144961981
methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate
CID 126710787
methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate
CID 126706183
methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
CID 142735246
ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
CID 144961958
6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid
CID 144961945
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
7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide
CID 118515604
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate?
The IUPAC name of methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate (CID 126710743) is methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate.
What is the SMILES notation for methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate?
The canonical SMILES for methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate is COC(=O)CCCCCCOc1ccc(Nc2nc(N(C)C3CCCCC3)c3ncn(PI)c3n2)cc1.
What is the InChIKey of methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate?
The InChIKey is BHTXCTQPJWJQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36IN6O3P/c1-32(20-10-6-5-7-11-20)24-23-25(33(37-27)18-28-23)31-26(30-24)29-19-13-15-21(16-14-19)36-17-9-4-3-8-12-22(34)35-2/h13-16,18,20,37H,3-12,17H2,1-2H3,(H,29,30,31).
What are the key properties of methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate?
methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate has a molecular weight of 638.49 g/mol, XLogP of 6.63, 13 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(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate is sourced from PubChem (CID 126710743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).