2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol

C23H27FN6O — CID 137029576

IUPAC2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol
SMILESCCC1CN(c2cc(-c3ccccc3O)nnc2N)CC(CC)N1c1cncc(F)c1
InChIInChI=1S/C23H27FN6O/c1-3-16-13-29(14-17(4-2)30(16)18-9-15(24)11-26-12-18)21-10-20(27-28-23(21)25)19-7-5-6-8-22(19)31/h5-12,16-17,31H,3-4,13-14H2,1-2H3,(H2,25,28)
InChIKeyKLVGQCUKISIGJC-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.85
Rot. Bonds5

About 2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol (PubChem CID 137029576) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol
PubChem CID137029576
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol
SMILESCCC1CN(c2cc(-c3ccccc3O)nnc2N)CC(CC)N1c1cncc(F)c1
InChIInChI=1S/C23H27FN6O/c1-3-16-13-29(14-17(4-2)30(16)18-9-15(24)11-26-12-18)21-10-20(27-28-23(21)25)19-7-5-6-8-22(19)31/h5-12,16-17,31H,3-4,13-14H2,1-2H3,(H2,25,28)
InChIKeyKLVGQCUKISIGJC-UHFFFAOYSA-N
XLogP3.85
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol (CID 137029576) is 2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol is CCC1CN(c2cc(-c3ccccc3O)nnc2N)CC(CC)N1c1cncc(F)c1.
What is the InChIKey of 2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol?
The InChIKey is KLVGQCUKISIGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-3-16-13-29(14-17(4-2)30(16)18-9-15(24)11-26-12-18)21-10-20(27-28-23(21)25)19-7-5-6-8-22(19)31/h5-12,16-17,31H,3-4,13-14H2,1-2H3,(H2,25,28).
What are the key properties of 2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol has a molecular weight of 422.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[3,5-diethyl-4-(5-fluoro-3-pyridinyl)piperazin-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 137029576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).