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

C20H20ClN7O2 — CID 69080635

IUPACN-[2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide
SMILESCC(=O)NCCOc1nc(CCNc2ncnc3nc[nH]c23)cc2cccc(Cl)c12
InChIInChI=1S/C20H20ClN7O2/c1-12(29)22-7-8-30-20-16-13(3-2-4-15(16)21)9-14(28-20)5-6-23-18-17-19(25-10-24-17)27-11-26-18/h2-4,9-11H,5-8H2,1H3,(H,22,29)(H2,23,24,25,26,27)
InChIKeyHNFUTGGOEGEQTR-UHFFFAOYSA-N
MW425.88 g/mol
LogP2.72
Rot. Bonds8

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

N-[2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide (PubChem CID 69080635) has the molecular formula C20H20ClN7O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is N-[2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide.

Molecular Properties

Compound NameN-[2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide
PubChem CID69080635
Molecular FormulaC20H20ClN7O2
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC NameN-[2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide
SMILESCC(=O)NCCOc1nc(CCNc2ncnc3nc[nH]c23)cc2cccc(Cl)c12
InChIInChI=1S/C20H20ClN7O2/c1-12(29)22-7-8-30-20-16-13(3-2-4-15(16)21)9-14(28-20)5-6-23-18-17-19(25-10-24-17)27-11-26-18/h2-4,9-11H,5-8H2,1H3,(H,22,29)(H2,23,24,25,26,27)
InChIKeyHNFUTGGOEGEQTR-UHFFFAOYSA-N
XLogP2.72
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 52.72
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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Related Compounds

N-[1-[8-methyl-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 49820690
N-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[(6-chloro-2-methoxyacridin-9-yl)amino]propanamide
CID 168290522
US20240116948, Example 14
CID 164546070
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
CID 89993926
(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 90114715
6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline
CID 58483956
6-chloro-4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline
CID 67446515
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine
CID 70829286
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8-fluoro-7H-purin-6-amine
CID 71142626
N-[1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine
CID 77937319
N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 87693216
6-(5-chloro-2-fluorophenyl)-N-(1H-imidazo[4,5-b]pyridin-7-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-amine
CID 162441572

Frequently Asked Questions

What is the IUPAC name of N-[2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide?
The IUPAC name of N-[2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide (CID 69080635) is N-[2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide.
What is the SMILES notation for N-[2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide?
The canonical SMILES for N-[2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide is CC(=O)NCCOc1nc(CCNc2ncnc3nc[nH]c23)cc2cccc(Cl)c12.
What is the InChIKey of N-[2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide?
The InChIKey is HNFUTGGOEGEQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2/c1-12(29)22-7-8-30-20-16-13(3-2-4-15(16)21)9-14(28-20)5-6-23-18-17-19(25-10-24-17)27-11-26-18/h2-4,9-11H,5-8H2,1H3,(H,22,29)(H2,23,24,25,26,27).
What are the key properties of N-[2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide?
N-[2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide has a molecular weight of 425.88 g/mol, XLogP of 2.72, 8 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-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide is sourced from PubChem (CID 69080635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).