2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C25H25ClN4O — CID 4140252

About 2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4140252) has the molecular formula C25H25ClN4O and a molecular weight of 432.96 g/mol. Its IUPAC name is 2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4140252
• Molecular Formula: C25H25ClN4O
• Molecular Weight: 432.96 g/mol
• Exact Mass: 432.17
• IUPAC Name: 2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1ccc(C)c(C2C(C#N)=C(N)N(c3cccnc3Cl)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C25H25ClN4O/c1-14-7-8-15(2)16(10-14)21-17(13-27)24(28)30(18-6-5-9-29-23(18)26)19-11-25(3,4)12-20(31)22(19)21/h5-10,21H,11-12,28H2,1-4H3
• InChIKey: KROKZDWMROYNIZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 83.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.96
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4140252) is 2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1ccc(C)c(C2C(C#N)=C(N)N(c3cccnc3Cl)C3=C2C(=O)CC(C)(C)C3)c1.

What is the InChIKey of 2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is KROKZDWMROYNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O/c1-14-7-8-15(2)16(10-14)21-17(13-27)24(28)30(18-6-5-9-29-23(18)26)19-11-25(3,4)12-20(31)22(19)21/h5-10,21H,11-12,28H2,1-4H3.

What are the key properties of 2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 432.96 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4140252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).