5-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one

C25H27FN6O — CID 167062295

IUPAC5-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one
SMILES[H]/N=C(\c1ccc(N2CCN(C)CC2)cc1)c1nn(-c2c(F)cccc2C2CC2)c(=O)cc1N
InChIInChI=1S/C25H27FN6O/c1-30-11-13-31(14-12-30)18-9-7-17(8-10-18)23(28)24-21(27)15-22(33)32(29-24)25-19(16-5-6-16)3-2-4-20(25)26/h2-4,7-10,15-16,28H,5-6,11-14,27H2,1H3/b28-23+
InChIKeyYNNHQWOYWFTNEF-WEMUOSSPSA-N
MW446.53 g/mol
LogP3.00
Rot. Bonds5

About 5-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one

5-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one (PubChem CID 167062295) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one.

Molecular Properties

Compound Name5-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one
PubChem CID167062295
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name5-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one
SMILES[H]/N=C(\c1ccc(N2CCN(C)CC2)cc1)c1nn(-c2c(F)cccc2C2CC2)c(=O)cc1N
InChIInChI=1S/C25H27FN6O/c1-30-11-13-31(14-12-30)18-9-7-17(8-10-18)23(28)24-21(27)15-22(33)32(29-24)25-19(16-5-6-16)3-2-4-20(25)26/h2-4,7-10,15-16,28H,5-6,11-14,27H2,1H3/b28-23+
InChIKeyYNNHQWOYWFTNEF-WEMUOSSPSA-N
XLogP3.00
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
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-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one?
The IUPAC name of 5-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one (CID 167062295) is 5-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one.
What is the SMILES notation for 5-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one?
The canonical SMILES for 5-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one is [H]/N=C(\c1ccc(N2CCN(C)CC2)cc1)c1nn(-c2c(F)cccc2C2CC2)c(=O)cc1N.
What is the InChIKey of 5-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one?
The InChIKey is YNNHQWOYWFTNEF-WEMUOSSPSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-30-11-13-31(14-12-30)18-9-7-17(8-10-18)23(28)24-21(27)15-22(33)32(29-24)25-19(16-5-6-16)3-2-4-20(25)26/h2-4,7-10,15-16,28H,5-6,11-14,27H2,1H3/b28-23+.
What are the key properties of 5-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one?
5-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one has a molecular weight of 446.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-cyclopropyl-6-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)benzenecarboximidoyl]pyridazin-3-one is sourced from PubChem (CID 167062295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).