2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide

C19H18ClN7O2 — CID 69098276

IUPAC2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c12
InChIInChI=1S/C19H18ClN7O2/c1-10(26-18-16-17(23-8-22-16)24-9-25-18)13-6-11-4-3-5-12(20)15(11)19(27-13)29-7-14(28)21-2/h3-6,8-10H,7H2,1-2H3,(H,21,28)(H2,22,23,24,25,26)/t10-/m0/s1
InChIKeyZSZZZWPIRIAGEE-JTQLQIEISA-N
MW411.85 g/mol
LogP2.85
Rot. Bonds6

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

2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide (PubChem CID 69098276) has the molecular formula C19H18ClN7O2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide
PubChem CID69098276
Molecular FormulaC19H18ClN7O2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c12
InChIInChI=1S/C19H18ClN7O2/c1-10(26-18-16-17(23-8-22-16)24-9-25-18)13-6-11-4-3-5-12(20)15(11)19(27-13)29-7-14(28)21-2/h3-6,8-10H,7H2,1-2H3,(H,21,28)(H2,22,23,24,25,26)/t10-/m0/s1
InChIKeyZSZZZWPIRIAGEE-JTQLQIEISA-N
XLogP2.85
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide (CID 69098276) is 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide is CNC(=O)COc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c12.
What is the InChIKey of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide?
The InChIKey is ZSZZZWPIRIAGEE-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18ClN7O2/c1-10(26-18-16-17(23-8-22-16)24-9-25-18)13-6-11-4-3-5-12(20)15(11)19(27-13)29-7-14(28)21-2/h3-6,8-10H,7H2,1-2H3,(H,21,28)(H2,22,23,24,25,26)/t10-/m0/s1.
What are the key properties of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide?
2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide has a molecular weight of 411.85 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide is sourced from PubChem (CID 69098276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).