2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile

C23H23FN6O2 — CID 133320536

IUPAC2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile
SMILESCCN1CCN(c2ccc(CNc3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)cc2F)CC1
InChIInChI=1S/C23H23FN6O2/c1-2-28-7-9-29(10-8-28)22-6-3-16(11-20(22)24)15-26-23-12-17(14-25)19-13-18(30(31)32)4-5-21(19)27-23/h3-6,11-13H,2,7-10,15H2,1H3,(H,26,27)
InChIKeyRSMMXJRLOTUPTC-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.91
Rot. Bonds6

About 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile

2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133320536) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile
PubChem CID133320536
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile
SMILESCCN1CCN(c2ccc(CNc3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)cc2F)CC1
InChIInChI=1S/C23H23FN6O2/c1-2-28-7-9-29(10-8-28)22-6-3-16(11-20(22)24)15-26-23-12-17(14-25)19-13-18(30(31)32)4-5-21(19)27-23/h3-6,11-13H,2,7-10,15H2,1H3,(H,26,27)
InChIKeyRSMMXJRLOTUPTC-UHFFFAOYSA-N
XLogP3.91
TPSA98.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide
CID 133317649
N-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63060171
2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile
CID 133318535
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133406244
2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133318363
3-(4-ethylpiperazin-1-yl)-7-nitroquinoxaline-2-carbonitrile
CID 15650631
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
6-chloro-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]quinoline-4-carbonitrile
CID 133304489
2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile
CID 133319514
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 133318104

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile (CID 133320536) is 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile is CCN1CCN(c2ccc(CNc3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)cc2F)CC1.
What is the InChIKey of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is RSMMXJRLOTUPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-2-28-7-9-29(10-8-28)22-6-3-16(11-20(22)24)15-26-23-12-17(14-25)19-13-18(30(31)32)4-5-21(19)27-23/h3-6,11-13H,2,7-10,15H2,1H3,(H,26,27).
What are the key properties of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile?
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 434.48 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133320536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).