4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile

C25H21Cl2N5O — CID 45486634

About 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile (PubChem CID 45486634) has the molecular formula C25H21Cl2N5O and a molecular weight of 478.38 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile
• PubChem CID: 45486634
• Molecular Formula: C25H21Cl2N5O
• Molecular Weight: 478.38 g/mol
• Exact Mass: 477.11
• IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(C)C)cn4)ccc23)c(Cl)cc1Cl
• InChI: InChI=1S/C25H21Cl2N5O/c1-32(2)14-15-4-7-21(29-12-15)16-5-6-18-22(8-16)30-13-17(11-28)25(18)31-23-10-24(33-3)20(27)9-19(23)26/h4-10,12-13H,14H2,1-3H3,(H,30,31)
• InChIKey: KEMNIGJOLIAPFZ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 74.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.38
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile?

The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile (CID 45486634) is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile.

What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile?

The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(C)C)cn4)ccc23)c(Cl)cc1Cl.

What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile?

The InChIKey is KEMNIGJOLIAPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O/c1-32(2)14-15-4-7-21(29-12-15)16-5-6-18-22(8-16)30-13-17(11-28)25(18)31-23-10-24(33-3)20(27)9-19(23)26/h4-10,12-13H,14H2,1-3H3,(H,30,31).

What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile?

4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile has a molecular weight of 478.38 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile is sourced from PubChem (CID 45486634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).