N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide

C20H20ClN7O2 — CID 68751254

IUPACN-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide
SMILESCC(=O)NCCOc1nc(C(C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c12
InChIInChI=1S/C20H20ClN7O2/c1-11(27-19-17-18(24-9-23-17)25-10-26-19)15-8-13-4-3-5-14(21)16(13)20(28-15)30-7-6-22-12(2)29/h3-5,8-11H,6-7H2,1-2H3,(H,22,29)(H2,23,24,25,26,27)
InChIKeyBJQIAMXGZYBGNF-UHFFFAOYSA-N
MW425.88 g/mol
LogP3.24
Rot. Bonds7

About N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide

N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide (PubChem CID 68751254) has the molecular formula C20H20ClN7O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide.

Molecular Properties

Compound NameN-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide
PubChem CID68751254
Molecular FormulaC20H20ClN7O2
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC NameN-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide
SMILESCC(=O)NCCOc1nc(C(C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c12
InChIInChI=1S/C20H20ClN7O2/c1-11(27-19-17-18(24-9-23-17)25-10-26-19)15-8-13-4-3-5-14(21)16(13)20(28-15)30-7-6-22-12(2)29/h3-5,8-11H,6-7H2,1-2H3,(H,22,29)(H2,23,24,25,26,27)
InChIKeyBJQIAMXGZYBGNF-UHFFFAOYSA-N
XLogP3.24
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide?
The IUPAC name of N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide (CID 68751254) is N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide.
What is the SMILES notation for N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide?
The canonical SMILES for N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide is CC(=O)NCCOc1nc(C(C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c12.
What is the InChIKey of N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide?
The InChIKey is BJQIAMXGZYBGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2/c1-11(27-19-17-18(24-9-23-17)25-10-26-19)15-8-13-4-3-5-14(21)16(13)20(28-15)30-7-6-22-12(2)29/h3-5,8-11H,6-7H2,1-2H3,(H,22,29)(H2,23,24,25,26,27).
What are the key properties of N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide?
N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide has a molecular weight of 425.88 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide is sourced from PubChem (CID 68751254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).