1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol

C25H23ClFN5O3 — CID 118954946

IUPAC1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol
SMILESCOc1ccc(C(C)(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C25H23ClFN5O3/c1-25(33,22-5-6-23(34-2)31-30-22)18-12-17(20(27)13-19(18)26)24-16-4-3-15(11-21(16)28-14-29-24)32-7-9-35-10-8-32/h3-6,11-14,33H,7-10H2,1-2H3
InChIKeyUAARYCWPHSSNIM-UHFFFAOYSA-N
MW495.94 g/mol
LogP3.98
Rot. Bonds5

About 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol

1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol (PubChem CID 118954946) has the molecular formula C25H23ClFN5O3 and a molecular weight of 495.94 g/mol. Its IUPAC name is 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol.

Molecular Properties

Compound Name1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol
PubChem CID118954946
Molecular FormulaC25H23ClFN5O3
Molecular Weight495.94 g/mol
Exact Mass495.15
IUPAC Name1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol
SMILESCOc1ccc(C(C)(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C25H23ClFN5O3/c1-25(33,22-5-6-23(34-2)31-30-22)18-12-17(20(27)13-19(18)26)24-16-4-3-15(11-21(16)28-14-29-24)32-7-9-35-10-8-32/h3-6,11-14,33H,7-10H2,1-2H3
InChIKeyUAARYCWPHSSNIM-UHFFFAOYSA-N
XLogP3.98
TPSA93.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol?
The IUPAC name of 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol (CID 118954946) is 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol.
What is the SMILES notation for 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol?
The canonical SMILES for 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol is COc1ccc(C(C)(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1.
What is the InChIKey of 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol?
The InChIKey is UAARYCWPHSSNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3/c1-25(33,22-5-6-23(34-2)31-30-22)18-12-17(20(27)13-19(18)26)24-16-4-3-15(11-21(16)28-14-29-24)32-7-9-35-10-8-32/h3-6,11-14,33H,7-10H2,1-2H3.
What are the key properties of 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol?
1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol has a molecular weight of 495.94 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol is sourced from PubChem (CID 118954946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).