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

C25H23ClFN5O4 — CID 118954855

IUPAC2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyethanol
SMILESOCCOc1ccc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C25H23ClFN5O4/c26-19-13-20(27)18(12-17(19)25(34)21-3-4-23(31-30-21)36-10-7-33)24-16-2-1-15(11-22(16)28-14-29-24)32-5-8-35-9-6-32/h1-4,11-14,25,33-34H,5-10H2
InChIKeyHJYNFJSAPISPIC-UHFFFAOYSA-N
MW511.94 g/mol
LogP3.17
Rot. Bonds7

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

2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyethanol (PubChem CID 118954855) has the molecular formula C25H23ClFN5O4 and a molecular weight of 511.94 g/mol. Its IUPAC name is 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyethanol.

Molecular Properties

Compound Name2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyethanol
PubChem CID118954855
Molecular FormulaC25H23ClFN5O4
Molecular Weight511.94 g/mol
Exact Mass511.14
IUPAC Name2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyethanol
SMILESOCCOc1ccc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C25H23ClFN5O4/c26-19-13-20(27)18(12-17(19)25(34)21-3-4-23(31-30-21)36-10-7-33)24-16-2-1-15(11-22(16)28-14-29-24)32-5-8-35-9-6-32/h1-4,11-14,25,33-34H,5-10H2
InChIKeyHJYNFJSAPISPIC-UHFFFAOYSA-N
XLogP3.17
TPSA113.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyethanol?
The IUPAC name of 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyethanol (CID 118954855) is 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyethanol.
What is the SMILES notation for 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyethanol?
The canonical SMILES for 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyethanol is OCCOc1ccc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1.
What is the InChIKey of 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyethanol?
The InChIKey is HJYNFJSAPISPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O4/c26-19-13-20(27)18(12-17(19)25(34)21-3-4-23(31-30-21)36-10-7-33)24-16-2-1-15(11-22(16)28-14-29-24)32-5-8-35-9-6-32/h1-4,11-14,25,33-34H,5-10H2.
What are the key properties of 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyethanol?
2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyethanol has a molecular weight of 511.94 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyethanol is sourced from PubChem (CID 118954855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).