7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide

C22H31N7O3 — CID 118518128

IUPAC7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
SMILESCCN(CC)c1nc(Nc2ccc(OCCCCCCC(=O)NO)cc2)nc2nc[nH]c12
InChIInChI=1S/C22H31N7O3/c1-3-29(4-2)21-19-20(24-15-23-19)26-22(27-21)25-16-10-12-17(13-11-16)32-14-8-6-5-7-9-18(30)28-31/h10-13,15,31H,3-9,14H2,1-2H3,(H,28,30)(H2,23,24,25,26,27)
InChIKeyYBJCFAWHBWQATF-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.78
Rot. Bonds13

About 7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide

7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide (PubChem CID 118518128) has the molecular formula C22H31N7O3 and a molecular weight of 441.54 g/mol. Its IUPAC name is 7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
PubChem CID118518128
Molecular FormulaC22H31N7O3
Molecular Weight441.54 g/mol
Exact Mass441.25
IUPAC Name7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
SMILESCCN(CC)c1nc(Nc2ccc(OCCCCCCC(=O)NO)cc2)nc2nc[nH]c12
InChIInChI=1S/C22H31N7O3/c1-3-29(4-2)21-19-20(24-15-23-19)26-22(27-21)25-16-10-12-17(13-11-16)32-14-8-6-5-7-9-18(30)28-31/h10-13,15,31H,3-9,14H2,1-2H3,(H,28,30)(H2,23,24,25,26,27)
InChIKeyYBJCFAWHBWQATF-UHFFFAOYSA-N
XLogP3.78
TPSA128.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenoxy]-N-hydroxyheptanamide
CID 118515681
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
8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one
CID 159019262
6-N,6-N-diethyl-2-N-methyl-7H-purine-2,6-diamine
CID 114783569
7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
CID 144961977
6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine
CID 118420609
6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine
CID 118420739
N-hydroxy-7-[(6-methyl-3-pyridinyl)oxy]heptanamide
CID 46872843
N-[4-(diethylamino)phenyl]-N'-hydroxyoctanediamide
CID 166628013

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide (CID 118518128) is 7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide is CCN(CC)c1nc(Nc2ccc(OCCCCCCC(=O)NO)cc2)nc2nc[nH]c12.
What is the InChIKey of 7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide?
The InChIKey is YBJCFAWHBWQATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O3/c1-3-29(4-2)21-19-20(24-15-23-19)26-22(27-21)25-16-10-12-17(13-11-16)32-14-8-6-5-7-9-18(30)28-31/h10-13,15,31H,3-9,14H2,1-2H3,(H,28,30)(H2,23,24,25,26,27).
What are the key properties of 7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide?
7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide has a molecular weight of 441.54 g/mol, XLogP of 3.78, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide is sourced from PubChem (CID 118518128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).