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

C26H22ClFN6O3 — CID 86293039

IUPAC2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxypropanenitrile
SMILESCC(C#N)Oc1ccc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C26H22ClFN6O3/c1-15(13-29)37-24-5-4-22(32-33-24)26(35)18-11-19(21(28)12-20(18)27)25-17-3-2-16(10-23(17)30-14-31-25)34-6-8-36-9-7-34/h2-5,10-12,14-15,26,35H,6-9H2,1H3
InChIKeyJEOIEFCSPPXNAG-UHFFFAOYSA-N
MW520.95 g/mol
LogP4.09
Rot. Bonds6

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

2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxypropanenitrile (PubChem CID 86293039) has the molecular formula C26H22ClFN6O3 and a molecular weight of 520.95 g/mol. Its IUPAC name is 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxypropanenitrile.

Molecular Properties

Compound Name2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxypropanenitrile
PubChem CID86293039
Molecular FormulaC26H22ClFN6O3
Molecular Weight520.95 g/mol
Exact Mass520.14
IUPAC Name2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxypropanenitrile
SMILESCC(C#N)Oc1ccc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C26H22ClFN6O3/c1-15(13-29)37-24-5-4-22(32-33-24)26(35)18-11-19(21(28)12-20(18)27)25-17-3-2-16(10-23(17)30-14-31-25)34-6-8-36-9-7-34/h2-5,10-12,14-15,26,35H,6-9H2,1H3
InChIKeyJEOIEFCSPPXNAG-UHFFFAOYSA-N
XLogP4.09
TPSA117.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.95
LogP ≤ 54.09
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]oxypropanenitrile?
The IUPAC name of 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxypropanenitrile (CID 86293039) is 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxypropanenitrile.
What is the SMILES notation for 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxypropanenitrile?
The canonical SMILES for 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxypropanenitrile is CC(C#N)Oc1ccc(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]oxypropanenitrile?
The InChIKey is JEOIEFCSPPXNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN6O3/c1-15(13-29)37-24-5-4-22(32-33-24)26(35)18-11-19(21(28)12-20(18)27)25-17-3-2-16(10-23(17)30-14-31-25)34-6-8-36-9-7-34/h2-5,10-12,14-15,26,35H,6-9H2,1H3.
What are the key properties of 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxypropanenitrile?
2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxypropanenitrile has a molecular weight of 520.95 g/mol, XLogP of 4.09, 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]oxypropanenitrile is sourced from PubChem (CID 86293039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).