N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide

C23H31N7O3 — CID 118515637

IUPACN-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide
SMILESO=C(CCCCCCOc1ccc(Nc2nc(N3CCCCC3)c3[nH]cnc3n2)cc1)NO
InChIInChI=1S/C23H31N7O3/c31-19(29-32)8-4-1-2-7-15-33-18-11-9-17(10-12-18)26-23-27-21-20(24-16-25-21)22(28-23)30-13-5-3-6-14-30/h9-12,16,32H,1-8,13-15H2,(H,29,31)(H2,24,25,26,27,28)
InChIKeyQZCIXFFRUDGFKU-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.92
Rot. Bonds11

About N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide

N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide (PubChem CID 118515637) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide.

Molecular Properties

Compound NameN-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide
PubChem CID118515637
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC NameN-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide
SMILESO=C(CCCCCCOc1ccc(Nc2nc(N3CCCCC3)c3[nH]cnc3n2)cc1)NO
InChIInChI=1S/C23H31N7O3/c31-19(29-32)8-4-1-2-7-15-33-18-11-9-17(10-12-18)26-23-27-21-20(24-16-25-21)22(28-23)30-13-5-3-6-14-30/h9-12,16,32H,1-8,13-15H2,(H,29,31)(H2,24,25,26,27,28)
InChIKeyQZCIXFFRUDGFKU-UHFFFAOYSA-N
XLogP3.92
TPSA128.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.92
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'}

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Related Compounds

6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine
CID 756705
6-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine
CID 212794
4-(9H-Purin-6-yl)-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CID 9844744
(4-Ethoxyphenyl)propylpurin-6-ylamine
CID 5164062
N-(4-Ethoxyphenyl)-6H,7H,8H,9H-pyrido[2,1-H]purin-4-amine
CID 16021671
2-N-(2-aminoethyl)-9-ethyl-6-N-(4-methoxyphenyl)purine-2,6-diamine
CID 44385083
N-(4-ethoxyphenyl)-6-morpholino-9H-purin-2-amine
CID 49678035
N-(4-Methoxyphenyl)-2-morpholino-9H-purin-6-amine
CID 49799182
N-(3-Methoxyphenyl)-2-morpholino-9H-purin-6-amine
CID 49799434
2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide
CID 132503236
2-[8-(hydroxyamino)-8-oxooctoxy]-N-(7H-purin-6-yl)benzamide
CID 137648883
2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
CID 162664793

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide?
The IUPAC name of N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide (CID 118515637) is N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide.
What is the SMILES notation for N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide?
The canonical SMILES for N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide is O=C(CCCCCCOc1ccc(Nc2nc(N3CCCCC3)c3[nH]cnc3n2)cc1)NO.
What is the InChIKey of N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide?
The InChIKey is QZCIXFFRUDGFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3/c31-19(29-32)8-4-1-2-7-15-33-18-11-9-17(10-12-18)26-23-27-21-20(24-16-25-21)22(28-23)30-13-5-3-6-14-30/h9-12,16,32H,1-8,13-15H2,(H,29,31)(H2,24,25,26,27,28).
What are the key properties of N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide?
N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide has a molecular weight of 453.55 g/mol, XLogP of 3.92, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide is sourced from PubChem (CID 118515637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).