methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate

C28H38N6O4 — CID 142735246

IUPACmethyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
SMILESCOC(=O)CCCCOc1ccc(Nc2nc(NC3CCCCC3)c3ncn(C4CCCCO4)c3n2)cc1
InChIInChI=1S/C28H38N6O4/c1-36-24(35)12-6-8-17-37-22-15-13-21(14-16-22)31-28-32-26(30-20-9-3-2-4-10-20)25-27(33-28)34(19-29-25)23-11-5-7-18-38-23/h13-16,19-20,23H,2-12,17-18H2,1H3,(H2,30,31,32,33)
InChIKeyZVLHDHJHVPCNTL-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.74
Rot. Bonds11

About methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate

methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate (PubChem CID 142735246) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
PubChem CID142735246
Molecular FormulaC28H38N6O4
Molecular Weight522.65 g/mol
Exact Mass522.30
IUPAC Namemethyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
SMILESCOC(=O)CCCCOc1ccc(Nc2nc(NC3CCCCC3)c3ncn(C4CCCCO4)c3n2)cc1
InChIInChI=1S/C28H38N6O4/c1-36-24(35)12-6-8-17-37-22-15-13-21(14-16-22)31-28-32-26(30-20-9-3-2-4-10-20)25-27(33-28)34(19-29-25)23-11-5-7-18-38-23/h13-16,19-20,23H,2-12,17-18H2,1H3,(H2,30,31,32,33)
InChIKeyZVLHDHJHVPCNTL-UHFFFAOYSA-N
XLogP5.74
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

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-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 134260843
1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one
CID 126706153
2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
CID 118515627
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(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
6-N-cyclopropyl-2-N-[4-(2-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine
CID 121464172
ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
CID 144961958
N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574792

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate?
The IUPAC name of methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate (CID 142735246) is methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate.
What is the SMILES notation for methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate?
The canonical SMILES for methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate is COC(=O)CCCCOc1ccc(Nc2nc(NC3CCCCC3)c3ncn(C4CCCCO4)c3n2)cc1.
What is the InChIKey of methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate?
The InChIKey is ZVLHDHJHVPCNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-36-24(35)12-6-8-17-37-22-15-13-21(14-16-22)31-28-32-26(30-20-9-3-2-4-10-20)25-27(33-28)34(19-29-25)23-11-5-7-18-38-23/h13-16,19-20,23H,2-12,17-18H2,1H3,(H2,30,31,32,33).
What are the key properties of methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate?
methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate has a molecular weight of 522.65 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate is sourced from PubChem (CID 142735246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).