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

C25H20ClFN6O3 — CID 86292848

IUPAC2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetonitrile
SMILESN#CCOc1ccc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C25H20ClFN6O3/c26-19-13-20(27)18(12-17(19)25(34)21-3-4-23(32-31-21)36-8-5-28)24-16-2-1-15(11-22(16)29-14-30-24)33-6-9-35-10-7-33/h1-4,11-14,25,34H,6-10H2
InChIKeyVMNGDZCHPAYWBU-UHFFFAOYSA-N
MW506.93 g/mol
LogP3.70
Rot. Bonds6

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

2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetonitrile (PubChem CID 86292848) has the molecular formula C25H20ClFN6O3 and a molecular weight of 506.93 g/mol. Its IUPAC name is 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetonitrile
PubChem CID86292848
Molecular FormulaC25H20ClFN6O3
Molecular Weight506.93 g/mol
Exact Mass506.13
IUPAC Name2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetonitrile
SMILESN#CCOc1ccc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C25H20ClFN6O3/c26-19-13-20(27)18(12-17(19)25(34)21-3-4-23(32-31-21)36-8-5-28)24-16-2-1-15(11-22(16)29-14-30-24)33-6-9-35-10-7-33/h1-4,11-14,25,34H,6-10H2
InChIKeyVMNGDZCHPAYWBU-UHFFFAOYSA-N
XLogP3.70
TPSA117.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.93
LogP ≤ 53.70
H-Bond Donors ≤ 51
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]oxyacetonitrile?
The IUPAC name of 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetonitrile (CID 86292848) is 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetonitrile.
What is the SMILES notation for 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetonitrile?
The canonical SMILES for 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetonitrile is N#CCOc1ccc(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]oxyacetonitrile?
The InChIKey is VMNGDZCHPAYWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O3/c26-19-13-20(27)18(12-17(19)25(34)21-3-4-23(32-31-21)36-8-5-28)24-16-2-1-15(11-22(16)29-14-30-24)33-6-9-35-10-7-33/h1-4,11-14,25,34H,6-10H2.
What are the key properties of 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetonitrile?
2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetonitrile has a molecular weight of 506.93 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 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]oxyacetonitrile is sourced from PubChem (CID 86292848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).