5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile

C21H24FN7O — CID 142878140

IUPAC5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile
SMILESCC#CCN(CN1CCNCC1)c1c(N)cnn(Cc2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C21H24FN7O/c1-2-3-8-28(15-27-9-6-25-7-10-27)20-19(24)13-26-29(21(20)30)14-16-4-5-18(22)17(11-16)12-23/h4-5,11,13,25H,6-10,14-15,24H2,1H3
InChIKeyFSVHJCICSLSONA-UHFFFAOYSA-N
MW409.47 g/mol
LogP0.58
Rot. Bonds6

About 5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile

5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 142878140) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is 5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID142878140
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile
SMILESCC#CCN(CN1CCNCC1)c1c(N)cnn(Cc2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C21H24FN7O/c1-2-3-8-28(15-27-9-6-25-7-10-27)20-19(24)13-26-29(21(20)30)14-16-4-5-18(22)17(11-16)12-23/h4-5,11,13,25H,6-10,14-15,24H2,1H3
InChIKeyFSVHJCICSLSONA-UHFFFAOYSA-N
XLogP0.58
TPSA103.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea
CID 31161772
[3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate
CID 57472762
5-Amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 142878144
6-[3-(Aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one
CID 150672472
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
4-[(E)-1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile
CID 167022578
4-Fluoro-3-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 103218728
3-Fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 103218809
3-[[4-(Ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile
CID 103219164
3-[[4-(Ethylamino)-6-oxopyridazin-1-yl]methyl]-5-fluorobenzonitrile
CID 103219236
4-Fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile
CID 103219555
3-Fluoro-5-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile
CID 103219612

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile (CID 142878140) is 5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile is CC#CCN(CN1CCNCC1)c1c(N)cnn(Cc2ccc(F)c(C#N)c2)c1=O.
What is the InChIKey of 5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is FSVHJCICSLSONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-2-3-8-28(15-27-9-6-25-7-10-27)20-19(24)13-26-29(21(20)30)14-16-4-5-18(22)17(11-16)12-23/h4-5,11,13,25H,6-10,14-15,24H2,1H3.
What are the key properties of 5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile?
5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 409.47 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 142878140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).