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

C25H23ClFN5O4 — CID 118954862

IUPAC6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1ccc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1CCO
InChIInChI=1S/C25H23ClFN5O4/c26-19-13-20(27)18(12-17(19)25(35)21-3-4-23(34)32(30-21)5-8-33)24-16-2-1-15(11-22(16)28-14-29-24)31-6-9-36-10-7-31/h1-4,11-14,25,33,35H,5-10H2
InChIKeyHPUBJROQDSYMAY-UHFFFAOYSA-N
MW511.94 g/mol
LogP2.56
Rot. Bonds6

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

6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 118954862) has the molecular formula C25H23ClFN5O4 and a molecular weight of 511.94 g/mol. Its IUPAC name is 6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID118954862
Molecular FormulaC25H23ClFN5O4
Molecular Weight511.94 g/mol
Exact Mass511.14
IUPAC Name6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1ccc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1CCO
InChIInChI=1S/C25H23ClFN5O4/c26-19-13-20(27)18(12-17(19)25(35)21-3-4-23(34)32(30-21)5-8-33)24-16-2-1-15(11-22(16)28-14-29-24)31-6-9-36-10-7-31/h1-4,11-14,25,33,35H,5-10H2
InChIKeyHPUBJROQDSYMAY-UHFFFAOYSA-N
XLogP2.56
TPSA113.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-methylpyridazin-3-one
CID 118954888
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-pyrazin-2-ylmethanol
CID 118954905
methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate
CID 118954756
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[4-(hydroxymethyl)-1,3-thiazol-2-yl]methanol
CID 118954746
[2-chloro-4-fluoro-5-[7-(1,4-oxazepan-4-yl)quinazolin-4-yl]phenyl]-(1-methyl-2H-pyridin-6-yl)methanol
CID 135268595
[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
CID 118954836
2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2-(3-chloro-2-pyridinyl)acetamide
CID 118954995
(4-chloro-5-fluoro-3-pyridinyl)-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]methanol
CID 86294562
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
CID 164929903
2-[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2-pyridin-2-ylacetaldehyde
CID 135268418
[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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one (CID 118954862) is 6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one is O=c1ccc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1CCO.
What is the InChIKey of 6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is HPUBJROQDSYMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O4/c26-19-13-20(27)18(12-17(19)25(35)21-3-4-23(34)32(30-21)5-8-33)24-16-2-1-15(11-22(16)28-14-29-24)31-6-9-36-10-7-31/h1-4,11-14,25,33,35H,5-10H2.
What are the key properties of 6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one?
6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 511.94 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 118954862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).