N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide

C21H29N7O3 — CID 118518111

IUPACN-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide
SMILESCCCC(C)Nc1nc(Nc2ccc(OCCCCC(=O)NO)cc2)nc2nc[nH]c12
InChIInChI=1S/C21H29N7O3/c1-3-6-14(2)24-20-18-19(23-13-22-18)26-21(27-20)25-15-8-10-16(11-9-15)31-12-5-4-7-17(29)28-30/h8-11,13-14,30H,3-7,12H2,1-2H3,(H,28,29)(H3,22,23,24,25,26,27)
InChIKeyYFXDOCWSPAWEJM-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.75
Rot. Bonds12

About N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide

N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide (PubChem CID 118518111) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide.

Molecular Properties

Compound NameN-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide
PubChem CID118518111
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC NameN-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide
SMILESCCCC(C)Nc1nc(Nc2ccc(OCCCCC(=O)NO)cc2)nc2nc[nH]c12
InChIInChI=1S/C21H29N7O3/c1-3-6-14(2)24-20-18-19(23-13-22-18)26-21(27-20)25-15-8-10-16(11-9-15)31-12-5-4-7-17(29)28-30/h8-11,13-14,30H,3-7,12H2,1-2H3,(H,28,29)(H3,22,23,24,25,26,27)
InChIKeyYFXDOCWSPAWEJM-UHFFFAOYSA-N
XLogP3.75
TPSA137.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.75
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-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide?
The IUPAC name of N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide (CID 118518111) is N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide.
What is the SMILES notation for N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide?
The canonical SMILES for N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide is CCCC(C)Nc1nc(Nc2ccc(OCCCCC(=O)NO)cc2)nc2nc[nH]c12.
What is the InChIKey of N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide?
The InChIKey is YFXDOCWSPAWEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-3-6-14(2)24-20-18-19(23-13-22-18)26-21(27-20)25-15-8-10-16(11-9-15)31-12-5-4-7-17(29)28-30/h8-11,13-14,30H,3-7,12H2,1-2H3,(H,28,29)(H3,22,23,24,25,26,27).
What are the key properties of N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide?
N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide has a molecular weight of 427.51 g/mol, XLogP of 3.75, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide is sourced from PubChem (CID 118518111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).