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

C31H38FN5O4 — CID 144744961

IUPACethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol
SMILESCC.CC.Cc1cc(F)c(-c2ncnc3cc(N4CCOCC4)ccc23)cc1C(O)c1ccc(OC2COC2)nn1
InChIInChI=1S/C27H26FN5O4.2C2H6/c1-16-10-22(28)21(12-20(16)27(34)23-4-5-25(32-31-23)37-18-13-36-14-18)26-19-3-2-17(11-24(19)29-15-30-26)33-6-8-35-9-7-33;2*1-2/h2-5,10-12,15,18,27,34H,6-9,13-14H2,1H3;2*1-2H3
InChIKeyXXZFGCPUAFZVQY-UHFFFAOYSA-N
MW563.67 g/mol
LogP5.28
Rot. Bonds6

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

ethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol (PubChem CID 144744961) has the molecular formula C31H38FN5O4 and a molecular weight of 563.67 g/mol. Its IUPAC name is ethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol.

Molecular Properties

Compound Nameethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol
PubChem CID144744961
Molecular FormulaC31H38FN5O4
Molecular Weight563.67 g/mol
Exact Mass563.29
IUPAC Nameethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol
SMILESCC.CC.Cc1cc(F)c(-c2ncnc3cc(N4CCOCC4)ccc23)cc1C(O)c1ccc(OC2COC2)nn1
InChIInChI=1S/C27H26FN5O4.2C2H6/c1-16-10-22(28)21(12-20(16)27(34)23-4-5-25(32-31-23)37-18-13-36-14-18)26-19-3-2-17(11-24(19)29-15-30-26)33-6-8-35-9-7-33;2*1-2/h2-5,10-12,15,18,27,34H,6-9,13-14H2,1H3;2*1-2H3
InChIKeyXXZFGCPUAFZVQY-UHFFFAOYSA-N
XLogP5.28
TPSA102.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol?
The IUPAC name of ethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol (CID 144744961) is ethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol.
What is the SMILES notation for ethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol?
The canonical SMILES for ethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol is CC.CC.Cc1cc(F)c(-c2ncnc3cc(N4CCOCC4)ccc23)cc1C(O)c1ccc(OC2COC2)nn1.
What is the InChIKey of ethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol?
The InChIKey is XXZFGCPUAFZVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4.2C2H6/c1-16-10-22(28)21(12-20(16)27(34)23-4-5-25(32-31-23)37-18-13-36-14-18)26-19-3-2-17(11-24(19)29-15-30-26)33-6-8-35-9-7-33;2*1-2/h2-5,10-12,15,18,27,34H,6-9,13-14H2,1H3;2*1-2H3.
What are the key properties of ethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol?
ethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol has a molecular weight of 563.67 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol is sourced from PubChem (CID 144744961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).