1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one

C28H37N5O4 — CID 126706153

IUPAC1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one
SMILESO=C(CCCCCCOc1ccc(Nc2ncc3ncn(C4CCCCO4)c3n2)cc1)C1CCCCO1
InChIInChI=1S/C28H37N5O4/c34-24(25-10-4-7-17-36-25)9-3-1-2-6-16-35-22-14-12-21(13-15-22)31-28-29-19-23-27(32-28)33(20-30-23)26-11-5-8-18-37-26/h12-15,19-20,25-26H,1-11,16-18H2,(H,29,31,32)
InChIKeyMRWCJCNKXFMNKS-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.74
Rot. Bonds12

About 1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one

1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one (PubChem CID 126706153) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one.

Molecular Properties

Compound Name1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one
PubChem CID126706153
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Name1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one
SMILESO=C(CCCCCCOc1ccc(Nc2ncc3ncn(C4CCCCO4)c3n2)cc1)C1CCCCO1
InChIInChI=1S/C28H37N5O4/c34-24(25-10-4-7-17-36-25)9-3-1-2-6-16-35-22-14-12-21(13-15-22)31-28-29-19-23-27(32-28)33(20-30-23)26-11-5-8-18-37-26/h12-15,19-20,25-26H,1-11,16-18H2,(H,29,31,32)
InChIKeyMRWCJCNKXFMNKS-UHFFFAOYSA-N
XLogP5.74
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
CID 142735246
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
N-(4-ethoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575289
N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574792
7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine
CID 161481598
6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
CID 146575194
2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
CID 118515627
methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 134260843
amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride
CID 159221372
[6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea
CID 102100714

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one?
The IUPAC name of 1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one (CID 126706153) is 1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one.
What is the SMILES notation for 1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one?
The canonical SMILES for 1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one is O=C(CCCCCCOc1ccc(Nc2ncc3ncn(C4CCCCO4)c3n2)cc1)C1CCCCO1.
What is the InChIKey of 1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one?
The InChIKey is MRWCJCNKXFMNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c34-24(25-10-4-7-17-36-25)9-3-1-2-6-16-35-22-14-12-21(13-15-22)31-28-29-19-23-27(32-28)33(20-30-23)26-11-5-8-18-37-26/h12-15,19-20,25-26H,1-11,16-18H2,(H,29,31,32).
What are the key properties of 1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one?
1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one has a molecular weight of 507.64 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one is sourced from PubChem (CID 126706153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).