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

C53H60N10O5 — CID 160635598

IUPAC8-[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
SMILESCCC(=O)CCCCCCOc1ccc(Nc2nc(Cc3ccccc3)c3[nH]cnc3n2)cc1.O=C(CO)CCCCCCOc1ccc(Nc2nc(Cc3ccccc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C27H31N5O2.C26H29N5O3/c1-2-22(33)12-8-3-4-9-17-34-23-15-13-21(14-16-23)30-27-31-24(18-20-10-6-5-7-11-20)25-26(32-27)29-19-28-25;32-17-21(33)10-6-1-2-7-15-34-22-13-11-20(12-14-22)29-26-30-23(16-19-8-4-3-5-9-19)24-25(31-26)28-18-27-24/h5-7,10-11,13-16,19H,2-4,8-9,12,17-18H2,1H3,(H2,28,29,30,31,32);3-5,8-9,11-14,18,32H,1-2,6-7,10,15-17H2,(H2,27,28,29,30,31)
InChIKeyRIMPXSJQBYPKEW-UHFFFAOYSA-N
MW917.13 g/mol
LogP10.57
Rot. Bonds26

About 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

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 (PubChem CID 160635598) has the molecular formula C53H60N10O5 and a molecular weight of 917.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID160635598
Molecular FormulaC53H60N10O5
Molecular Weight917.13 g/mol
Exact Mass916.47
IUPAC Name8-[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
SMILESCCC(=O)CCCCCCOc1ccc(Nc2nc(Cc3ccccc3)c3[nH]cnc3n2)cc1.O=C(CO)CCCCCCOc1ccc(Nc2nc(Cc3ccccc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C27H31N5O2.C26H29N5O3/c1-2-22(33)12-8-3-4-9-17-34-23-15-13-21(14-16-23)30-27-31-24(18-20-10-6-5-7-11-20)25-26(32-27)29-19-28-25;32-17-21(33)10-6-1-2-7-15-34-22-13-11-20(12-14-22)29-26-30-23(16-19-8-4-3-5-9-19)24-25(31-26)28-18-27-24/h5-7,10-11,13-16,19H,2-4,8-9,12,17-18H2,1H3,(H2,28,29,30,31,32);3-5,8-9,11-14,18,32H,1-2,6-7,10,15-17H2,(H2,27,28,29,30,31)
InChIKeyRIMPXSJQBYPKEW-UHFFFAOYSA-N
XLogP10.57
TPSA205.81 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.13
LogP ≤ 510.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one
CID 159019262
7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
CID 118518128
7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
CID 144961977
N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide
CID 118518101
N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide
CID 118518111
N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide
CID 118515637
7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid
CID 10051576
5-(4-anilinophenoxy)pentanoic acid
CID 43519556
6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one
CID 144937307
7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid
CID 10367223
9-phenoxynonanoic acid
CID 15887638
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
CID 118426241

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)CCCCCCOc1ccc(Nc2nc(Cc3ccccc3)c3[nH]cnc3n2)cc1.O=C(CO)CCCCCCOc1ccc(Nc2nc(Cc3ccccc3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 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?
The InChIKey is RIMPXSJQBYPKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2.C26H29N5O3/c1-2-22(33)12-8-3-4-9-17-34-23-15-13-21(14-16-23)30-27-31-24(18-20-10-6-5-7-11-20)25-26(32-27)29-19-28-25;32-17-21(33)10-6-1-2-7-15-34-22-13-11-20(12-14-22)29-26-30-23(16-19-8-4-3-5-9-19)24-25(31-26)28-18-27-24/h5-7,10-11,13-16,19H,2-4,8-9,12,17-18H2,1H3,(H2,28,29,30,31,32);3-5,8-9,11-14,18,32H,1-2,6-7,10,15-17H2,(H2,27,28,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 917.13 g/mol, XLogP of 10.57, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160635598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).