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

C25H36F3N7O2 — CID 163257712

IUPAC5-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
SMILESCC(C)N1CCN(/C(N)=C/c2c(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)n[nH]c(=O)c2N)CC1
InChIInChI=1S/C25H36F3N7O2/c1-14(2)34-9-11-35(12-10-34)19(29)13-17-21(30)23(36)33-32-22(17)31-15(3)16-7-6-8-18(20(16)26)25(27,28)24(4,5)37/h6-8,13-15,37H,9-12,29H2,1-5H3,(H,33,36)(H3,30,31,32)/b19-13+/t15-/m1/s1
InChIKeyVCXWQCWAVPVAJZ-DQPIFXJKSA-N
MW523.60 g/mol
LogP2.81
Rot. Bonds8

About 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

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 (PubChem CID 163257712) has the molecular formula C25H36F3N7O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID163257712
Molecular FormulaC25H36F3N7O2
Molecular Weight523.60 g/mol
Exact Mass523.29
IUPAC Name5-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
SMILESCC(C)N1CCN(/C(N)=C/c2c(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)n[nH]c(=O)c2N)CC1
InChIInChI=1S/C25H36F3N7O2/c1-14(2)34-9-11-35(12-10-34)19(29)13-17-21(30)23(36)33-32-22(17)31-15(3)16-7-6-8-18(20(16)26)25(27,28)24(4,5)37/h6-8,13-15,37H,9-12,29H2,1-5H3,(H,33,36)(H3,30,31,32)/b19-13+/t15-/m1/s1
InChIKeyVCXWQCWAVPVAJZ-DQPIFXJKSA-N
XLogP2.81
TPSA136.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 52.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 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
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
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-[(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
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
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-3-one
CID 163257868
6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one
CID 167022504

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCN(/C(N)=C/c2c(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)n[nH]c(=O)c2N)CC1.
What is the InChIKey of 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?
The InChIKey is VCXWQCWAVPVAJZ-DQPIFXJKSA-N. The full InChI is InChI=1S/C25H36F3N7O2/c1-14(2)34-9-11-35(12-10-34)19(29)13-17-21(30)23(36)33-32-22(17)31-15(3)16-7-6-8-18(20(16)26)25(27,28)24(4,5)37/h6-8,13-15,37H,9-12,29H2,1-5H3,(H,33,36)(H3,30,31,32)/b19-13+/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 523.60 g/mol, XLogP of 2.81, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163257712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).