N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide

C24H35N7O3 — CID 118518101

IUPACN-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide
SMILESCCCC(C)Nc1nc(Nc2ccc(OCCCCCCCC(=O)NO)cc2)nc2nc[nH]c12
InChIInChI=1S/C24H35N7O3/c1-3-9-17(2)27-23-21-22(26-16-25-21)29-24(30-23)28-18-11-13-19(14-12-18)34-15-8-6-4-5-7-10-20(32)31-33/h11-14,16-17,33H,3-10,15H2,1-2H3,(H,31,32)(H3,25,26,27,28,29,30)
InChIKeyJBVRVIKOOWLHCS-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.92
Rot. Bonds15

About N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide

N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide (PubChem CID 118518101) has the molecular formula C24H35N7O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide.

Molecular Properties

Compound NameN-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide
PubChem CID118518101
Molecular FormulaC24H35N7O3
Molecular Weight469.59 g/mol
Exact Mass469.28
IUPAC NameN-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide
SMILESCCCC(C)Nc1nc(Nc2ccc(OCCCCCCCC(=O)NO)cc2)nc2nc[nH]c12
InChIInChI=1S/C24H35N7O3/c1-3-9-17(2)27-23-21-22(26-16-25-21)29-24(30-23)28-18-11-13-19(14-12-18)34-15-8-6-4-5-7-10-20(32)31-33/h11-14,16-17,33H,3-10,15H2,1-2H3,(H,31,32)(H3,25,26,27,28,29,30)
InChIKeyJBVRVIKOOWLHCS-UHFFFAOYSA-N
XLogP4.92
TPSA137.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.92
H-Bond Donors ≤ 55
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

N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide
CID 118518111
7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
CID 118518128
N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide
CID 118515637
8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one
CID 159019262
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]-8-hydroxyoctanamide;hydrochloride
CID 175058647
3-[(2-amino-7H-purin-6-yl)amino]-N-hydroxybutanamide
CID 141417771
7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
CID 144961977
2-[[2-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propan-1-ol
CID 25120412
6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one
CID 144937307
N-[(2R)-butan-2-yl]-2-methyl-7H-purin-6-amine
CID 67967892

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide?
The IUPAC name of N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide (CID 118518101) is N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide.
What is the SMILES notation for N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide?
The canonical SMILES for N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide is CCCC(C)Nc1nc(Nc2ccc(OCCCCCCCC(=O)NO)cc2)nc2nc[nH]c12.
What is the InChIKey of N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide?
The InChIKey is JBVRVIKOOWLHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O3/c1-3-9-17(2)27-23-21-22(26-16-25-21)29-24(30-23)28-18-11-13-19(14-12-18)34-15-8-6-4-5-7-10-20(32)31-33/h11-14,16-17,33H,3-10,15H2,1-2H3,(H,31,32)(H3,25,26,27,28,29,30).
What are the key properties of N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide?
N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide has a molecular weight of 469.59 g/mol, XLogP of 4.92, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide is sourced from PubChem (CID 118518101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).