2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide

C32H38N8O3 — CID 169132662

IUPAC2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide
SMILESCNC(=O)C(c1cc(N2CC(N3CCN(c4ccc(-c5cc(-c6ccccc6O)nnc5N)cc4)CC3)C2)no1)C(C)C
InChIInChI=1S/C32H38N8O3/c1-20(2)30(32(42)34-3)28-17-29(37-43-28)40-18-23(19-40)39-14-12-38(13-15-39)22-10-8-21(9-11-22)25-16-26(35-36-31(25)33)24-6-4-5-7-27(24)41/h4-11,16-17,20,23,30,41H,12-15,18-19H2,1-3H3,(H2,33,36)(H,34,42)
InChIKeyADAFXMBGANVPDJ-UHFFFAOYSA-N
MW582.71 g/mol
LogP3.58
Rot. Bonds8

About 2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide

2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide (PubChem CID 169132662) has the molecular formula C32H38N8O3 and a molecular weight of 582.71 g/mol. Its IUPAC name is 2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide
PubChem CID169132662
Molecular FormulaC32H38N8O3
Molecular Weight582.71 g/mol
Exact Mass582.31
IUPAC Name2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide
SMILESCNC(=O)C(c1cc(N2CC(N3CCN(c4ccc(-c5cc(-c6ccccc6O)nnc5N)cc4)CC3)C2)no1)C(C)C
InChIInChI=1S/C32H38N8O3/c1-20(2)30(32(42)34-3)28-17-29(37-43-28)40-18-23(19-40)39-14-12-38(13-15-39)22-10-8-21(9-11-22)25-16-26(35-36-31(25)33)24-6-4-5-7-27(24)41/h4-11,16-17,20,23,30,41H,12-15,18-19H2,1-3H3,(H2,33,36)(H,34,42)
InChIKeyADAFXMBGANVPDJ-UHFFFAOYSA-N
XLogP3.58
TPSA136.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.71
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide?
The IUPAC name of 2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide (CID 169132662) is 2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for 2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide?
The canonical SMILES for 2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide is CNC(=O)C(c1cc(N2CC(N3CCN(c4ccc(-c5cc(-c6ccccc6O)nnc5N)cc4)CC3)C2)no1)C(C)C.
What is the InChIKey of 2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide?
The InChIKey is ADAFXMBGANVPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O3/c1-20(2)30(32(42)34-3)28-17-29(37-43-28)40-18-23(19-40)39-14-12-38(13-15-39)22-10-8-21(9-11-22)25-16-26(35-36-31(25)33)24-6-4-5-7-27(24)41/h4-11,16-17,20,23,30,41H,12-15,18-19H2,1-3H3,(H2,33,36)(H,34,42).
What are the key properties of 2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide?
2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide has a molecular weight of 582.71 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]azetidin-1-yl]-1,2-oxazol-5-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 169132662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).