4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile

C23H15ClN6 — CID 69259334

IUPAC4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile
SMILESCN(c1cccnc1)c1cc(C#N)c2ncc(C#N)c(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C23H15ClN6/c1-30(19-6-3-7-27-14-19)20-8-15(11-25)22-21(10-20)23(16(12-26)13-28-22)29-18-5-2-4-17(24)9-18/h2-10,13-14H,1H3,(H,28,29)
InChIKeyUMEPOQLQRBQCHF-UHFFFAOYSA-N
MW410.87 g/mol
LogP5.54
Rot. Bonds4

About 4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile

4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile (PubChem CID 69259334) has the molecular formula C23H15ClN6 and a molecular weight of 410.87 g/mol. Its IUPAC name is 4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

Compound Name4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile
PubChem CID69259334
Molecular FormulaC23H15ClN6
Molecular Weight410.87 g/mol
Exact Mass410.10
IUPAC Name4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile
SMILESCN(c1cccnc1)c1cc(C#N)c2ncc(C#N)c(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C23H15ClN6/c1-30(19-6-3-7-27-14-19)20-8-15(11-25)22-21(10-20)23(16(12-26)13-28-22)29-18-5-2-4-17(24)9-18/h2-10,13-14H,1H3,(H,28,29)
InChIKeyUMEPOQLQRBQCHF-UHFFFAOYSA-N
XLogP5.54
TPSA88.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.87
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile?
The IUPAC name of 4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile (CID 69259334) is 4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile.
What is the SMILES notation for 4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile?
The canonical SMILES for 4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile is CN(c1cccnc1)c1cc(C#N)c2ncc(C#N)c(Nc3cccc(Cl)c3)c2c1.
What is the InChIKey of 4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile?
The InChIKey is UMEPOQLQRBQCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN6/c1-30(19-6-3-7-27-14-19)20-8-15(11-25)22-21(10-20)23(16(12-26)13-28-22)29-18-5-2-4-17(24)9-18/h2-10,13-14H,1H3,(H,28,29).
What are the key properties of 4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile?
4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile has a molecular weight of 410.87 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 69259334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).