4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one

C22H30F3N7O — CID 163257491

IUPAC4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one
SMILESCC(C)N1CCN(/C(N)=C/c2c(NCc3cccc(C(F)F)c3F)nn(C)c(=O)c2N)CC1
InChIInChI=1S/C22H30F3N7O/c1-13(2)31-7-9-32(10-8-31)17(26)11-16-19(27)22(33)30(3)29-21(16)28-12-14-5-4-6-15(18(14)23)20(24)25/h4-6,11,13,20H,7-10,12,26-27H2,1-3H3,(H,28,29)/b17-11+
InChIKeyHWJZOSQVBSPTFN-GZTJUZNOSA-N
MW465.52 g/mol
LogP2.33
Rot. Bonds7

About 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one

4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one (PubChem CID 163257491) has the molecular formula C22H30F3N7O and a molecular weight of 465.52 g/mol. Its IUPAC name is 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one
PubChem CID163257491
Molecular FormulaC22H30F3N7O
Molecular Weight465.52 g/mol
Exact Mass465.25
IUPAC Name4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one
SMILESCC(C)N1CCN(/C(N)=C/c2c(NCc3cccc(C(F)F)c3F)nn(C)c(=O)c2N)CC1
InChIInChI=1S/C22H30F3N7O/c1-13(2)31-7-9-32(10-8-31)17(26)11-16-19(27)22(33)30(3)29-21(16)28-12-14-5-4-6-15(18(14)23)20(24)25/h4-6,11,13,20H,7-10,12,26-27H2,1-3H3,(H,28,29)/b17-11+
InChIKeyHWJZOSQVBSPTFN-GZTJUZNOSA-N
XLogP2.33
TPSA105.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one with MolForge

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Related Compounds

4-(3,5-difluorobenzylamino)-N-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)piperidine-1-carboxamide
CID 154662344
US20240051956, Example 3
CID 167432584
US20240051956, Example 34
CID 167432594
US20240051956, Example 2
CID 167432604
US20240051956, Example 12
CID 170692848
US20240051956, Example 11
CID 170692851
US20240051956, Example 10
CID 170692857
US20240051956, Example 14
CID 171362570
6-(difluoromethyl)-2-[3-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)phenyl]pyrimidin-4(3H)-one
CID 135876524
2-{3-[(2,4-dimethyl-3-oxo-1-piperazinyl)methyl]phenyl}-5-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 135887636
6-(3,5-difluorophenyl)-2-[[3-[(Z)-4-imino-4-(4-methylpiperazin-1-yl)but-2-enimidoyl]phenyl]methyl]pyridazin-3-one
CID 117669881
2-{3-[(4-acetylpiperazin-1-yl)methyl]phenyl}-5-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 136097010

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one (CID 163257491) is 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one is CC(C)N1CCN(/C(N)=C/c2c(NCc3cccc(C(F)F)c3F)nn(C)c(=O)c2N)CC1.
What is the InChIKey of 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one?
The InChIKey is HWJZOSQVBSPTFN-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H30F3N7O/c1-13(2)31-7-9-32(10-8-31)17(26)11-16-19(27)22(33)30(3)29-21(16)28-12-14-5-4-6-15(18(14)23)20(24)25/h4-6,11,13,20H,7-10,12,26-27H2,1-3H3,(H,28,29)/b17-11+.
What are the key properties of 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one?
4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one has a molecular weight of 465.52 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 163257491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).