4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile

C25H18ClFN6 — CID 69259437

IUPAC4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile
SMILESCn1c(CNc2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nc2ccccc21
InChIInChI=1S/C25H18ClFN6/c1-33-23-5-3-2-4-22(23)32-24(33)14-29-16-7-9-21-18(10-16)25(15(12-28)13-30-21)31-17-6-8-20(27)19(26)11-17/h2-11,13,29H,14H2,1H3,(H,30,31)
InChIKeyZXHSWKRKYIZIGL-UHFFFAOYSA-N
MW456.91 g/mol
LogP6.14
Rot. Bonds5

About 4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile

4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile (PubChem CID 69259437) has the molecular formula C25H18ClFN6 and a molecular weight of 456.91 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile
PubChem CID69259437
Molecular FormulaC25H18ClFN6
Molecular Weight456.91 g/mol
Exact Mass456.13
IUPAC Name4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile
SMILESCn1c(CNc2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nc2ccccc21
InChIInChI=1S/C25H18ClFN6/c1-33-23-5-3-2-4-22(23)32-24(33)14-29-16-7-9-21-18(10-16)25(15(12-28)13-30-21)31-17-6-8-20(27)19(26)11-17/h2-11,13,29H,14H2,1H3,(H,30,31)
InChIKeyZXHSWKRKYIZIGL-UHFFFAOYSA-N
XLogP6.14
TPSA78.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.91
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile (CID 69259437) is 4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile is Cn1c(CNc2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nc2ccccc21.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile?
The InChIKey is ZXHSWKRKYIZIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN6/c1-33-23-5-3-2-4-22(23)32-24(33)14-29-16-7-9-21-18(10-16)25(15(12-28)13-30-21)31-17-6-8-20(27)19(26)11-17/h2-11,13,29H,14H2,1H3,(H,30,31).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile?
4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile has a molecular weight of 456.91 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-6-[(1-methylbenzimidazol-2-yl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 69259437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).