methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate

C26H35IN5O3P — CID 126710787

IUPACmethyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1ccc(Nc2cc3c(ncn3PI)c(NC3CCCCC3)n2)cc1
InChIInChI=1S/C26H35IN5O3P/c1-34-24(33)11-7-2-3-8-16-35-21-14-12-20(13-15-21)29-23-17-22-25(28-18-32(22)36-27)26(31-23)30-19-9-5-4-6-10-19/h12-15,17-19,36H,2-11,16H2,1H3,(H2,29,30,31)
InChIKeyVLTGZHRPJYOBQR-UHFFFAOYSA-N
MW623.48 g/mol
LogP7.21
Rot. Bonds13

About methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate

methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate (PubChem CID 126710787) has the molecular formula C26H35IN5O3P and a molecular weight of 623.48 g/mol. Its IUPAC name is methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate.

Molecular Properties

Compound Namemethyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate
PubChem CID126710787
Molecular FormulaC26H35IN5O3P
Molecular Weight623.48 g/mol
Exact Mass623.15
IUPAC Namemethyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1ccc(Nc2cc3c(ncn3PI)c(NC3CCCCC3)n2)cc1
InChIInChI=1S/C26H35IN5O3P/c1-34-24(33)11-7-2-3-8-16-35-21-14-12-20(13-15-21)29-23-17-22-25(28-18-32(22)36-27)26(31-23)30-19-9-5-4-6-10-19/h12-15,17-19,36H,2-11,16H2,1H3,(H2,29,30,31)
InChIKeyVLTGZHRPJYOBQR-UHFFFAOYSA-N
XLogP7.21
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.48
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate with MolForge

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Related Compounds

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
ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate
CID 144961981
methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
CID 142735246
methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate
CID 126710758
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
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
7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide
CID 118515604
7-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenoxy]-N-hydroxyheptanamide
CID 118515681
methyl 2-[4-(cyclooctylamino)phenoxy]acetate
CID 43676794

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate?
The IUPAC name of methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate (CID 126710787) is methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate.
What is the SMILES notation for methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate?
The canonical SMILES for methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate is COC(=O)CCCCCCOc1ccc(Nc2cc3c(ncn3PI)c(NC3CCCCC3)n2)cc1.
What is the InChIKey of methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate?
The InChIKey is VLTGZHRPJYOBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35IN5O3P/c1-34-24(33)11-7-2-3-8-16-35-21-14-12-20(13-15-21)29-23-17-22-25(28-18-32(22)36-27)26(31-23)30-19-9-5-4-6-10-19/h12-15,17-19,36H,2-11,16H2,1H3,(H2,29,30,31).
What are the key properties of methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate?
methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate has a molecular weight of 623.48 g/mol, XLogP of 7.21, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate is sourced from PubChem (CID 126710787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).