5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol

C23H31FN6O — CID 137227503

IUPAC5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
SMILES[H]/N=C/C(=C\N)c1cc(O)c(-c2ccc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)c(F)c1
InChIInChI=1S/C23H31FN6O/c1-22(2)10-16(11-23(3,4)29-22)30(5)20-7-6-18(27-28-20)21-17(24)8-14(9-19(21)31)15(12-25)13-26/h6-9,12-13,16,25,29,31H,10-11,26H2,1-5H3/b15-13+,25-12+
InChIKeyYTPJMIIPWOOVMW-ULBZMMJOSA-N
MW426.54 g/mol
LogP3.68
Rot. Bonds5

About 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol

5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol (PubChem CID 137227503) has the molecular formula C23H31FN6O and a molecular weight of 426.54 g/mol. Its IUPAC name is 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
PubChem CID137227503
Molecular FormulaC23H31FN6O
Molecular Weight426.54 g/mol
Exact Mass426.25
IUPAC Name5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
SMILES[H]/N=C/C(=C\N)c1cc(O)c(-c2ccc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)c(F)c1
InChIInChI=1S/C23H31FN6O/c1-22(2)10-16(11-23(3,4)29-22)30(5)20-7-6-18(27-28-20)21-17(24)8-14(9-19(21)31)15(12-25)13-26/h6-9,12-13,16,25,29,31H,10-11,26H2,1-5H3/b15-13+,25-12+
InChIKeyYTPJMIIPWOOVMW-ULBZMMJOSA-N
XLogP3.68
TPSA111.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?
The IUPAC name of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol (CID 137227503) is 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol.
What is the SMILES notation for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?
The canonical SMILES for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol is [H]/N=C/C(=C\N)c1cc(O)c(-c2ccc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)c(F)c1.
What is the InChIKey of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?
The InChIKey is YTPJMIIPWOOVMW-ULBZMMJOSA-N. The full InChI is InChI=1S/C23H31FN6O/c1-22(2)10-16(11-23(3,4)29-22)30(5)20-7-6-18(27-28-20)21-17(24)8-14(9-19(21)31)15(12-25)13-26/h6-9,12-13,16,25,29,31H,10-11,26H2,1-5H3/b15-13+,25-12+.
What are the key properties of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol has a molecular weight of 426.54 g/mol, XLogP of 3.68, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol is sourced from PubChem (CID 137227503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).