2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol

C29H35N5O4 — CID 170177939

IUPAC2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol
SMILESCC(C)Cc1cc(OCCN(C)Cc2ccc(CCOc3cc(-c4ccccc4O)nnc3N)cc2)no1
InChIInChI=1S/C29H35N5O4/c1-20(2)16-23-17-28(33-38-23)37-15-13-34(3)19-22-10-8-21(9-11-22)12-14-36-27-18-25(31-32-29(27)30)24-6-4-5-7-26(24)35/h4-11,17-18,20,35H,12-16,19H2,1-3H3,(H2,30,32)
InChIKeyYZGIIHPOXPUCED-UHFFFAOYSA-N
MW517.63 g/mol
LogP4.75
Rot. Bonds13

About 2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol

2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol (PubChem CID 170177939) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol
PubChem CID170177939
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Name2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol
SMILESCC(C)Cc1cc(OCCN(C)Cc2ccc(CCOc3cc(-c4ccccc4O)nnc3N)cc2)no1
InChIInChI=1S/C29H35N5O4/c1-20(2)16-23-17-28(33-38-23)37-15-13-34(3)19-22-10-8-21(9-11-22)12-14-36-27-18-25(31-32-29(27)30)24-6-4-5-7-26(24)35/h4-11,17-18,20,35H,12-16,19H2,1-3H3,(H2,30,32)
InChIKeyYZGIIHPOXPUCED-UHFFFAOYSA-N
XLogP4.75
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol (CID 170177939) is 2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol is CC(C)Cc1cc(OCCN(C)Cc2ccc(CCOc3cc(-c4ccccc4O)nnc3N)cc2)no1.
What is the InChIKey of 2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol?
The InChIKey is YZGIIHPOXPUCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-20(2)16-23-17-28(33-38-23)37-15-13-34(3)19-22-10-8-21(9-11-22)12-14-36-27-18-25(31-32-29(27)30)24-6-4-5-7-26(24)35/h4-11,17-18,20,35H,12-16,19H2,1-3H3,(H2,30,32).
What are the key properties of 2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol?
2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol has a molecular weight of 517.63 g/mol, XLogP of 4.75, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[2-[4-[[methyl-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]amino]methyl]phenyl]ethoxy]pyridazin-3-yl]phenol is sourced from PubChem (CID 170177939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).