2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide

C13H16BrClN6O2 — CID 86667381

IUPAC2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide
SMILESCC(NC(=O)CBr)c1nc2nc(Cl)nc(N3CCOCC3)c2[nH]1
InChIInChI=1S/C13H16BrClN6O2/c1-7(16-8(22)6-14)10-17-9-11(18-10)19-13(15)20-12(9)21-2-4-23-5-3-21/h7H,2-6H2,1H3,(H,16,22)(H,17,18,19,20)
InChIKeyMRQOHLQRAKXEOF-UHFFFAOYSA-N
MW403.67 g/mol
LogP1.41
Rot. Bonds4

About 2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide

2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide (PubChem CID 86667381) has the molecular formula C13H16BrClN6O2 and a molecular weight of 403.67 g/mol. Its IUPAC name is 2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide
PubChem CID86667381
Molecular FormulaC13H16BrClN6O2
Molecular Weight403.67 g/mol
Exact Mass402.02
IUPAC Name2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide
SMILESCC(NC(=O)CBr)c1nc2nc(Cl)nc(N3CCOCC3)c2[nH]1
InChIInChI=1S/C13H16BrClN6O2/c1-7(16-8(22)6-14)10-17-9-11(18-10)19-13(15)20-12(9)21-2-4-23-5-3-21/h7H,2-6H2,1H3,(H,16,22)(H,17,18,19,20)
InChIKeyMRQOHLQRAKXEOF-UHFFFAOYSA-N
XLogP1.41
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.67
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide?
The IUPAC name of 2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide (CID 86667381) is 2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide?
The canonical SMILES for 2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide is CC(NC(=O)CBr)c1nc2nc(Cl)nc(N3CCOCC3)c2[nH]1.
What is the InChIKey of 2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide?
The InChIKey is MRQOHLQRAKXEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN6O2/c1-7(16-8(22)6-14)10-17-9-11(18-10)19-13(15)20-12(9)21-2-4-23-5-3-21/h7H,2-6H2,1H3,(H,16,22)(H,17,18,19,20).
What are the key properties of 2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide?
2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide has a molecular weight of 403.67 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide is sourced from PubChem (CID 86667381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).