[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol

C26H23ClFN5O4 — CID 86292655

IUPAC[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol
SMILESOC(c1ccc(OC2COC2)nn1)c1cc(-c2ncnc3cc(N4CCOCC4)ccc23)c(F)cc1Cl
InChIInChI=1S/C26H23ClFN5O4/c27-20-11-21(28)19(10-18(20)26(34)22-3-4-24(32-31-22)37-16-12-36-13-16)25-17-2-1-15(9-23(17)29-14-30-25)33-5-7-35-8-6-33/h1-4,9-11,14,16,26,34H,5-8,12-13H2
InChIKeySRYMLVUNMNZEHF-UHFFFAOYSA-N
MW523.95 g/mol
LogP3.58
Rot. Bonds6

About [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol

[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol (PubChem CID 86292655) has the molecular formula C26H23ClFN5O4 and a molecular weight of 523.95 g/mol. Its IUPAC name is [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol.

Molecular Properties

Compound Name[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol
PubChem CID86292655
Molecular FormulaC26H23ClFN5O4
Molecular Weight523.95 g/mol
Exact Mass523.14
IUPAC Name[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol
SMILESOC(c1ccc(OC2COC2)nn1)c1cc(-c2ncnc3cc(N4CCOCC4)ccc23)c(F)cc1Cl
InChIInChI=1S/C26H23ClFN5O4/c27-20-11-21(28)19(10-18(20)26(34)22-3-4-24(32-31-22)37-16-12-36-13-16)25-17-2-1-15(9-23(17)29-14-30-25)33-5-7-35-8-6-33/h1-4,9-11,14,16,26,34H,5-8,12-13H2
InChIKeySRYMLVUNMNZEHF-UHFFFAOYSA-N
XLogP3.58
TPSA102.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.95
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol?
The IUPAC name of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol (CID 86292655) is [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol.
What is the SMILES notation for [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol?
The canonical SMILES for [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol is OC(c1ccc(OC2COC2)nn1)c1cc(-c2ncnc3cc(N4CCOCC4)ccc23)c(F)cc1Cl.
What is the InChIKey of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol?
The InChIKey is SRYMLVUNMNZEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O4/c27-20-11-21(28)19(10-18(20)26(34)22-3-4-24(32-31-22)37-16-12-36-13-16)25-17-2-1-15(9-23(17)29-14-30-25)33-5-7-35-8-6-33/h1-4,9-11,14,16,26,34H,5-8,12-13H2.
What are the key properties of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol?
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol has a molecular weight of 523.95 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol is sourced from PubChem (CID 86292655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).