methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate

C26H23ClFN5O5 — CID 118954756

IUPACmethyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate
SMILESCOC(=O)COc1ccc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C26H23ClFN5O5/c1-36-24(34)13-38-23-5-4-21(31-32-23)26(35)17-11-18(20(28)12-19(17)27)25-16-3-2-15(10-22(16)29-14-30-25)33-6-8-37-9-7-33/h2-5,10-12,14,26,35H,6-9,13H2,1H3
InChIKeyGLBIKYWGGXTOCO-UHFFFAOYSA-N
MW539.95 g/mol
LogP3.35
Rot. Bonds7

About methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate

methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate (PubChem CID 118954756) has the molecular formula C26H23ClFN5O5 and a molecular weight of 539.95 g/mol. Its IUPAC name is methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate
PubChem CID118954756
Molecular FormulaC26H23ClFN5O5
Molecular Weight539.95 g/mol
Exact Mass539.14
IUPAC Namemethyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate
SMILESCOC(=O)COc1ccc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C26H23ClFN5O5/c1-36-24(34)13-38-23-5-4-21(31-32-23)26(35)17-11-18(20(28)12-19(17)27)25-16-3-2-15(10-22(16)29-14-30-25)33-6-8-37-9-7-33/h2-5,10-12,14,26,35H,6-9,13H2,1H3
InChIKeyGLBIKYWGGXTOCO-UHFFFAOYSA-N
XLogP3.35
TPSA119.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.95
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate with MolForge

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Related Compounds

[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
CID 118954836
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
CID 164929903
6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one
CID 118954862
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-pyrazin-2-ylmethanol
CID 118954905
[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol
CID 144744962
ethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol
CID 144744961
(S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
CID 164929889
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[4-(hydroxymethyl)-1,3-thiazol-2-yl]methanol
CID 118954746
6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-methylpyridazin-3-one
CID 118954888
5-fluoro-2-[hydroxy-(6-methoxypyridazin-3-yl)methyl]-4-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenol
CID 137315182
[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol
CID 144744982
2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2-(3-chloro-2-pyridinyl)acetamide
CID 118954995

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate?
The IUPAC name of methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate (CID 118954756) is methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate.
What is the SMILES notation for methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate?
The canonical SMILES for methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate is COC(=O)COc1ccc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1.
What is the InChIKey of methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate?
The InChIKey is GLBIKYWGGXTOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O5/c1-36-24(34)13-38-23-5-4-21(31-32-23)26(35)17-11-18(20(28)12-19(17)27)25-16-3-2-15(10-22(16)29-14-30-25)33-6-8-37-9-7-33/h2-5,10-12,14,26,35H,6-9,13H2,1H3.
What are the key properties of methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate?
methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate has a molecular weight of 539.95 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate is sourced from PubChem (CID 118954756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).