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

C26H26FN5O3 — CID 135268456

IUPAC1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol
SMILESCOc1ccc(C(C)(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2C)nn1
InChIInChI=1S/C26H26FN5O3/c1-16-12-21(27)19(14-20(16)26(2,33)23-6-7-24(34-3)31-30-23)25-18-5-4-17(13-22(18)28-15-29-25)32-8-10-35-11-9-32/h4-7,12-15,33H,8-11H2,1-3H3
InChIKeyQSDXBYKOBJXKMV-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.64
Rot. Bonds5

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

1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol (PubChem CID 135268456) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol.

Molecular Properties

Compound Name1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol
PubChem CID135268456
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol
SMILESCOc1ccc(C(C)(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2C)nn1
InChIInChI=1S/C26H26FN5O3/c1-16-12-21(27)19(14-20(16)26(2,33)23-6-7-24(34-3)31-30-23)25-18-5-4-17(13-22(18)28-15-29-25)32-8-10-35-11-9-32/h4-7,12-15,33H,8-11H2,1-3H3
InChIKeyQSDXBYKOBJXKMV-UHFFFAOYSA-N
XLogP3.64
TPSA93.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol?
The IUPAC name of 1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol (CID 135268456) is 1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol.
What is the SMILES notation for 1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol?
The canonical SMILES for 1-[4-fluoro-2-methyl-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)cc2C)nn1.
What is the InChIKey of 1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol?
The InChIKey is QSDXBYKOBJXKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-16-12-21(27)19(14-20(16)26(2,33)23-6-7-24(34-3)31-30-23)25-18-5-4-17(13-22(18)28-15-29-25)32-8-10-35-11-9-32/h4-7,12-15,33H,8-11H2,1-3H3.
What are the key properties of 1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol?
1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol has a molecular weight of 475.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)ethanol is sourced from PubChem (CID 135268456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).