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

C22H28N6O4 — CID 118366963

IUPACN-hydroxy-4-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]butanamide
SMILESCC(C)n1cnc2c(N3CCOCC3)nc(-c3ccc(OCCCC(=O)NO)cc3)nc21
InChIInChI=1S/C22H28N6O4/c1-15(2)28-14-23-19-21(27-9-12-31-13-10-27)24-20(25-22(19)28)16-5-7-17(8-6-16)32-11-3-4-18(29)26-30/h5-8,14-15,30H,3-4,9-13H2,1-2H3,(H,26,29)
InChIKeyKPDROWZDUMWFGP-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.58
Rot. Bonds8

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

N-hydroxy-4-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]butanamide (PubChem CID 118366963) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-hydroxy-4-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]butanamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]butanamide
PubChem CID118366963
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC NameN-hydroxy-4-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]butanamide
SMILESCC(C)n1cnc2c(N3CCOCC3)nc(-c3ccc(OCCCC(=O)NO)cc3)nc21
InChIInChI=1S/C22H28N6O4/c1-15(2)28-14-23-19-21(27-9-12-31-13-10-27)24-20(25-22(19)28)16-5-7-17(8-6-16)32-11-3-4-18(29)26-30/h5-8,14-15,30H,3-4,9-13H2,1-2H3,(H,26,29)
InChIKeyKPDROWZDUMWFGP-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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]butanamide?
The IUPAC name of N-hydroxy-4-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]butanamide (CID 118366963) is N-hydroxy-4-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]butanamide.
What is the SMILES notation for N-hydroxy-4-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]butanamide?
The canonical SMILES for N-hydroxy-4-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]butanamide is CC(C)n1cnc2c(N3CCOCC3)nc(-c3ccc(OCCCC(=O)NO)cc3)nc21.
What is the InChIKey of N-hydroxy-4-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]butanamide?
The InChIKey is KPDROWZDUMWFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-15(2)28-14-23-19-21(27-9-12-31-13-10-27)24-20(25-22(19)28)16-5-7-17(8-6-16)32-11-3-4-18(29)26-30/h5-8,14-15,30H,3-4,9-13H2,1-2H3,(H,26,29).
What are the key properties of N-hydroxy-4-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]butanamide?
N-hydroxy-4-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-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-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]butanamide is sourced from PubChem (CID 118366963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).