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

C24H37F2N7O3 — CID 163257228

IUPAC4-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
SMILESCC.CC.Cn1nc(NCc2cccc(C(F)(F)CO)c2)c(/C=C(\N)N2CCNCC2=O)c(N)c1=O
InChIInChI=1S/C20H25F2N7O3.2C2H6/c1-28-19(32)17(24)14(8-15(23)29-6-5-25-10-16(29)31)18(27-28)26-9-12-3-2-4-13(7-12)20(21,22)11-30;2*1-2/h2-4,7-8,25,30H,5-6,9-11,23-24H2,1H3,(H,26,27);2*1-2H3/b15-8+;;
InChIKeyRDVMDFWSCHJVNZ-OLIKVXRNSA-N
MW509.60 g/mol
LogP1.80
Rot. Bonds7

About 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

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 (PubChem CID 163257228) has the molecular formula C24H37F2N7O3 and a molecular weight of 509.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID163257228
Molecular FormulaC24H37F2N7O3
Molecular Weight509.60 g/mol
Exact Mass509.29
IUPAC Name4-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
SMILESCC.CC.Cn1nc(NCc2cccc(C(F)(F)CO)c2)c(/C=C(\N)N2CCNCC2=O)c(N)c1=O
InChIInChI=1S/C20H25F2N7O3.2C2H6/c1-28-19(32)17(24)14(8-15(23)29-6-5-25-10-16(29)31)18(27-28)26-9-12-3-2-4-13(7-12)20(21,22)11-30;2*1-2/h2-4,7-8,25,30H,5-6,9-11,23-24H2,1H3,(H,26,27);2*1-2H3/b15-8+;;
InChIKeyRDVMDFWSCHJVNZ-OLIKVXRNSA-N
XLogP1.80
TPSA151.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

US20240279221, Example 103
CID 166147562
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
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
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-3-one
CID 163257868
6-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 166147695
(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide
CID 167022640
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one
CID 167022669

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.Cn1nc(NCc2cccc(C(F)(F)CO)c2)c(/C=C(\N)N2CCNCC2=O)c(N)c1=O.
What is the InChIKey of 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?
The InChIKey is RDVMDFWSCHJVNZ-OLIKVXRNSA-N. The full InChI is InChI=1S/C20H25F2N7O3.2C2H6/c1-28-19(32)17(24)14(8-15(23)29-6-5-25-10-16(29)31)18(27-28)26-9-12-3-2-4-13(7-12)20(21,22)11-30;2*1-2/h2-4,7-8,25,30H,5-6,9-11,23-24H2,1H3,(H,26,27);2*1-2H3/b15-8+;;.
What are the key properties of 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?
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 has a molecular weight of 509.60 g/mol, XLogP of 1.80, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163257228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).