4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile

C19H19FN4 — CID 133453787

IUPAC4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile
SMILESC#CCCN1CCN(c2c(C#N)cnc3c(C)cc(F)cc23)CC1
InChIInChI=1S/C19H19FN4/c1-3-4-5-23-6-8-24(9-7-23)19-15(12-21)13-22-18-14(2)10-16(20)11-17(18)19/h1,10-11,13H,4-9H2,2H3
InChIKeyFAJCAJLVBQUGHG-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.70
Rot. Bonds3

About 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile

4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile (PubChem CID 133453787) has the molecular formula C19H19FN4 and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile
PubChem CID133453787
Molecular FormulaC19H19FN4
Molecular Weight322.39 g/mol
Exact Mass322.16
IUPAC Name4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile
SMILESC#CCCN1CCN(c2c(C#N)cnc3c(C)cc(F)cc23)CC1
InChIInChI=1S/C19H19FN4/c1-3-4-5-23-6-8-24(9-7-23)19-15(12-21)13-22-18-14(2)10-16(20)11-17(18)19/h1,10-11,13H,4-9H2,2H3
InChIKeyFAJCAJLVBQUGHG-UHFFFAOYSA-N
XLogP2.70
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate
CID 133453618
6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile
CID 133310553
6-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133316889
2-[4-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperazin-1-yl]-N-ethylacetamide
CID 133316669
6-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133318000
N-butan-2-yl-2-[4-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperazin-1-yl]acetamide
CID 133306197
6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile
CID 133395040
2-[1-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperidin-4-yl]acetamide
CID 133318098
6-fluoro-8-methyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 133317309
N-[1-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperidin-4-yl]cyclopropanecarboxamide
CID 127358888
6-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133310198
6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
CID 133306222

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile?
The IUPAC name of 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile (CID 133453787) is 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile?
The canonical SMILES for 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile is C#CCCN1CCN(c2c(C#N)cnc3c(C)cc(F)cc23)CC1.
What is the InChIKey of 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile?
The InChIKey is FAJCAJLVBQUGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4/c1-3-4-5-23-6-8-24(9-7-23)19-15(12-21)13-22-18-14(2)10-16(20)11-17(18)19/h1,10-11,13H,4-9H2,2H3.
What are the key properties of 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile?
4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile has a molecular weight of 322.39 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile is sourced from PubChem (CID 133453787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).