4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile

C26H22ClFN6 — CID 166596616

IUPAC4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile
SMILESCN1CCN(c2ccc(-c3ccc4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)cn2)CC1
InChIInChI=1S/C26H22ClFN6/c1-33-8-10-34(11-9-33)25-7-3-18(15-31-25)17-2-6-24-21(12-17)26(19(14-29)16-30-24)32-20-4-5-23(28)22(27)13-20/h2-7,12-13,15-16H,8-11H2,1H3,(H,30,32)
InChIKeyHGLPVAYNPOLLKO-UHFFFAOYSA-N
MW472.96 g/mol
LogP5.46
Rot. Bonds4

About 4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile

4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile (PubChem CID 166596616) has the molecular formula C26H22ClFN6 and a molecular weight of 472.96 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile
PubChem CID166596616
Molecular FormulaC26H22ClFN6
Molecular Weight472.96 g/mol
Exact Mass472.16
IUPAC Name4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile
SMILESCN1CCN(c2ccc(-c3ccc4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)cn2)CC1
InChIInChI=1S/C26H22ClFN6/c1-33-8-10-34(11-9-33)25-7-3-18(15-31-25)17-2-6-24-21(12-17)26(19(14-29)16-30-24)32-20-4-5-23(28)22(27)13-20/h2-7,12-13,15-16H,8-11H2,1H3,(H,30,32)
InChIKeyHGLPVAYNPOLLKO-UHFFFAOYSA-N
XLogP5.46
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.96
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile with MolForge

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Related Compounds

4-(3-chloro-4-fluoroanilino)-6-ethylquinoline-3-carbonitrile;hydrochloride
CID 45283835
4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
CID 27655777
6-chloro-4-(4-fluoroanilino)quinoline-3-carbonitrile
CID 50768733
6-chloro-4-(4-methylanilino)quinoline-3-carbonitrile
CID 50768417
4-(3-chloro-4-fluoroanilino)-6-[(4-cyanophenyl)methylamino]quinoline-3-carbonitrile
CID 69258656
2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol
CID 118659041
azane;4-N-(3-chloro-4-fluorophenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 145468383
6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile
CID 163562453
methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate
CID 69259355
4-(4-chloro-3-fluoroanilino)-6-fluoro-1,7-naphthyridine-3-carbonitrile
CID 69183763
2,4-bis[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-3-yl]pentan-3-one
CID 175278654
4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride
CID 146055642

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile (CID 166596616) is 4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile is CN1CCN(c2ccc(-c3ccc4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)cn2)CC1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile?
The InChIKey is HGLPVAYNPOLLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN6/c1-33-8-10-34(11-9-33)25-7-3-18(15-31-25)17-2-6-24-21(12-17)26(19(14-29)16-30-24)32-20-4-5-23(28)22(27)13-20/h2-7,12-13,15-16H,8-11H2,1H3,(H,30,32).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile?
4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile has a molecular weight of 472.96 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile is sourced from PubChem (CID 166596616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).