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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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).