4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]-2-methylpyridazin-3-one

C25H37F2N7O2 — CID 163257793

IUPAC4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]-2-methylpyridazin-3-one
SMILESCC(C)N1CCN(/C(N)=C/c2c(NCc3cccc(C(F)(F)C(C)(C)O)c3)nn(C)c(=O)c2N)CC1
InChIInChI=1S/C25H37F2N7O2/c1-16(2)33-9-11-34(12-10-33)20(28)14-19-21(29)23(35)32(5)31-22(19)30-15-17-7-6-8-18(13-17)25(26,27)24(3,4)36/h6-8,13-14,16,36H,9-12,15,28-29H2,1-5H3,(H,30,31)/b20-14+
InChIKeyKAQCKALFJXEWLM-XSFVSMFZSA-N
MW505.61 g/mol
LogP2.12
Rot. Bonds8

About 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]-2-methylpyridazin-3-one

4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]-2-methylpyridazin-3-one (PubChem CID 163257793) has the molecular formula C25H37F2N7O2 and a molecular weight of 505.61 g/mol. Its IUPAC name is 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]-2-methylpyridazin-3-one
PubChem CID163257793
Molecular FormulaC25H37F2N7O2
Molecular Weight505.61 g/mol
Exact Mass505.30
IUPAC Name4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]-2-methylpyridazin-3-one
SMILESCC(C)N1CCN(/C(N)=C/c2c(NCc3cccc(C(F)(F)C(C)(C)O)c3)nn(C)c(=O)c2N)CC1
InChIInChI=1S/C25H37F2N7O2/c1-16(2)33-9-11-34(12-10-33)20(28)14-19-21(29)23(35)32(5)31-22(19)30-15-17-7-6-8-18(13-17)25(26,27)24(3,4)36/h6-8,13-14,16,36H,9-12,15,28-29H2,1-5H3,(H,30,31)/b20-14+
InChIKeyKAQCKALFJXEWLM-XSFVSMFZSA-N
XLogP2.12
TPSA125.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]-2-methylpyridazin-3-one with MolForge

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Related Compounds

US20240279221, Example 42
CID 166147468
4-amino-5-[(E)-2-amino-2-(2-oxopiperazin-1-yl)ethenyl]-6-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane
CID 163257228
5-[(Z)-2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]propyl]amino]-2-methylpyridazin-1-ium-3-one
CID 163257355
5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one
CID 163257613
5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one
CID 163257614
4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile
CID 163257702
5-amino-4-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1H-pyridazin-2-ium-6-one
CID 163257711
5-amino-4-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1H-pyridazin-6-one
CID 163257712
4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one
CID 163257729
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(4-propan-2-ylpiperazin-1-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one
CID 163257737
4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one
CID 163257819
4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one
CID 163257867

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-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]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-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]-2-methylpyridazin-3-one (CID 163257793) is 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]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-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]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-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]-2-methylpyridazin-3-one is CC(C)N1CCN(/C(N)=C/c2c(NCc3cccc(C(F)(F)C(C)(C)O)c3)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-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]-2-methylpyridazin-3-one?
The InChIKey is KAQCKALFJXEWLM-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H37F2N7O2/c1-16(2)33-9-11-34(12-10-33)20(28)14-19-21(29)23(35)32(5)31-22(19)30-15-17-7-6-8-18(13-17)25(26,27)24(3,4)36/h6-8,13-14,16,36H,9-12,15,28-29H2,1-5H3,(H,30,31)/b20-14+.
What are the key properties of 4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]-2-methylpyridazin-3-one?
4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]-2-methylpyridazin-3-one has a molecular weight of 505.61 g/mol, XLogP of 2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 163257793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).