8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one

C25H34N6O3 — CID 159019262

IUPAC8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one
SMILESO=C(CO)CCCCCCOc1ccc(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C25H34N6O3/c32-16-20(33)10-6-1-2-7-15-34-21-13-11-19(12-14-21)29-25-30-23-22(26-17-27-23)24(31-25)28-18-8-4-3-5-9-18/h11-14,17-18,32H,1-10,15-16H2,(H3,26,27,28,29,30,31)
InChIKeySXVVEZGBPUVKPQ-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.73
Rot. Bonds13

About 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one

8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one (PubChem CID 159019262) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one.

Molecular Properties

Compound Name8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one
PubChem CID159019262
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one
SMILESO=C(CO)CCCCCCOc1ccc(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C25H34N6O3/c32-16-20(33)10-6-1-2-7-15-34-21-13-11-19(12-14-21)29-25-30-23-22(26-17-27-23)24(31-25)28-18-8-4-3-5-9-18/h11-14,17-18,32H,1-10,15-16H2,(H3,26,27,28,29,30,31)
InChIKeySXVVEZGBPUVKPQ-UHFFFAOYSA-N
XLogP4.73
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride
CID 175058647
8-[4-[(6-benzyl-7H-purin-2-yl)amino]phenoxy]-1-hydroxyoctan-2-one;9-[4-[(6-benzyl-7H-purin-2-yl)amino]phenoxy]nonan-3-one
CID 160635598
7-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenoxy]-N-hydroxyheptanamide
CID 118515681
N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide
CID 118515637
N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide
CID 118518101
N-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide
CID 46926982
N-[4-(3-aminopropoxy)phenyl]-6-cyclohexyl-7H-purin-2-amine
CID 68754960
6-N-cyclopropyl-2-N-pyridin-4-yl-7H-purine-2,6-diamine
CID 25121463
N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide
CID 118518111
methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 134260843
6-N-cyclopentyl-2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-7H-purine-2,6-diamine
CID 158553885
7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
CID 118518128

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one?
The IUPAC name of 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one (CID 159019262) is 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one.
What is the SMILES notation for 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one?
The canonical SMILES for 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one is O=C(CO)CCCCCCOc1ccc(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one?
The InChIKey is SXVVEZGBPUVKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3/c32-16-20(33)10-6-1-2-7-15-34-21-13-11-19(12-14-21)29-25-30-23-22(26-17-27-23)24(31-25)28-18-8-4-3-5-9-18/h11-14,17-18,32H,1-10,15-16H2,(H3,26,27,28,29,30,31).
What are the key properties of 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one?
8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one has a molecular weight of 466.59 g/mol, XLogP of 4.73, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one is sourced from PubChem (CID 159019262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).