2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol

C25H30N6O3 — CID 174182651

IUPAC2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESCC(C)Cc1cc(OCCN2CCN(c3cc4cc(-c5ccccc5O)nnc4[nH]3)CC2)no1
InChIInChI=1S/C25H30N6O3/c1-17(2)13-19-16-24(29-34-19)33-12-11-30-7-9-31(10-8-30)23-15-18-14-21(27-28-25(18)26-23)20-5-3-4-6-22(20)32/h3-6,14-17,32H,7-13H2,1-2H3,(H,26,28)
InChIKeyLJVHSMXKWRKOTR-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.72
Rot. Bonds8

About 2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol

2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol (PubChem CID 174182651) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
PubChem CID174182651
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESCC(C)Cc1cc(OCCN2CCN(c3cc4cc(-c5ccccc5O)nnc4[nH]3)CC2)no1
InChIInChI=1S/C25H30N6O3/c1-17(2)13-19-16-24(29-34-19)33-12-11-30-7-9-31(10-8-30)23-15-18-14-21(27-28-25(18)26-23)20-5-3-4-6-22(20)32/h3-6,14-17,32H,7-13H2,1-2H3,(H,26,28)
InChIKeyLJVHSMXKWRKOTR-UHFFFAOYSA-N
XLogP3.72
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol with MolForge

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Related Compounds

2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 174182579
2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 174182084
2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 177023015
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
(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170680549
methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 168896448
2-[6-(1-phenylethyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 163374057
acetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 177023014
2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 174171174
2-[6-(azetidin-3-ylmethyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 163374090
2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol
CID 174050384
2-[3-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]octoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 168896646

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol (CID 174182651) is 2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol is CC(C)Cc1cc(OCCN2CCN(c3cc4cc(-c5ccccc5O)nnc4[nH]3)CC2)no1.
What is the InChIKey of 2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The InChIKey is LJVHSMXKWRKOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-17(2)13-19-16-24(29-34-19)33-12-11-30-7-9-31(10-8-30)23-15-18-14-21(27-28-25(18)26-23)20-5-3-4-6-22(20)32/h3-6,14-17,32H,7-13H2,1-2H3,(H,26,28).
What are the key properties of 2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol has a molecular weight of 462.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol is sourced from PubChem (CID 174182651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).