N-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide

C22H28N6O4 — CID 118366967

IUPACN-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide
SMILESCC(C)n1cnc2c(-c3cccc(OCCCC(=O)NO)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C22H28N6O4/c1-15(2)28-14-23-20-19(24-22(25-21(20)28)27-8-11-31-12-9-27)16-5-3-6-17(13-16)32-10-4-7-18(29)26-30/h3,5-6,13-15,30H,4,7-12H2,1-2H3,(H,26,29)
InChIKeyJSFJWFPAULATEH-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.58
Rot. Bonds8

About N-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide

N-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide (PubChem CID 118366967) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide.

Molecular Properties

Compound NameN-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide
PubChem CID118366967
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC NameN-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide
SMILESCC(C)n1cnc2c(-c3cccc(OCCCC(=O)NO)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C22H28N6O4/c1-15(2)28-14-23-20-19(24-22(25-21(20)28)27-8-11-31-12-9-27)16-5-3-6-17(13-16)32-10-4-7-18(29)26-30/h3,5-6,13-15,30H,4,7-12H2,1-2H3,(H,26,29)
InChIKeyJSFJWFPAULATEH-UHFFFAOYSA-N
XLogP2.58
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine
CID 5289228
N-hydroxy-7-[2-[3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
CID 118366954
7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
CID 118366972
N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
CID 118366988
N-hydroxy-2-[[2-(4-methoxyphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648343
2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 122648344
2-(3-(allyloxy)phenyl]-N-cyclopentyl-3-[2-(cyclopentylamino)-4-pyrimidinyl]imidazo[1,2-a]pyridin-8-amine
CID 10141451
(R){1-[9-Isopropyl-6-(3-methoxy-benzylamino)-9H-purin-2-yl]-pyrrolidin-2-yl}-methanol
CID 10786933
trans-3-(8-Amino-1-(3-(benzyloxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)cyclobutanecarboxamide
CID 11269934
trans-4-(8-Amino-1-(3-(benzyloxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)cyclohexanecarboxamide
CID 11385175
trans-4-(8-amino-1-(3-(benzyloxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)-N-methylcyclohexanecarboxamide
CID 11408442
trans-1-(3-(Benzyloxy)phenyl)-3-(4-(morpholinomethyl)cyclohexyl)imidazo[1,5-a]pyrazin-8-amine
CID 11504226

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide?
The IUPAC name of N-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide (CID 118366967) is N-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide.
What is the SMILES notation for N-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide?
The canonical SMILES for N-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide is CC(C)n1cnc2c(-c3cccc(OCCCC(=O)NO)c3)nc(N3CCOCC3)nc21.
What is the InChIKey of N-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide?
The InChIKey is JSFJWFPAULATEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-15(2)28-14-23-20-19(24-22(25-21(20)28)27-8-11-31-12-9-27)16-5-3-6-17(13-16)32-10-4-7-18(29)26-30/h3,5-6,13-15,30H,4,7-12H2,1-2H3,(H,26,29).
What are the key properties of N-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide?
N-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide has a molecular weight of 440.50 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]butanamide is sourced from PubChem (CID 118366967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).