2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile

C67H50Br2N12O — CID 162249992

About 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile

2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile (PubChem CID 162249992) has the molecular formula C67H50Br2N12O and a molecular weight of 1199.03 g/mol. Its IUPAC name is 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile
• PubChem CID: 162249992
• Molecular Formula: C67H50Br2N12O
• Molecular Weight: 1199.03 g/mol
• Exact Mass: 1196.26
• IUPAC Name: 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile
• SMILES: CC(C)(C#N)c1ccc(-c2ncnc3cnc4ccc(-c5cccnc5)cc4c23)cc1.CC(C)(C#N)c1ccc(-c2ncnc3cnc4ccc(Br)cc4c23)cc1.CC(C)(C#N)c1ccc(C(=O)c2c(N)cnc3ccc(Br)cc23)cc1
• InChI: InChI=1S/C26H19N5.C21H15BrN4.C20H16BrN3O/c1-26(2,15-27)20-8-5-17(6-9-20)25-24-21-12-18(19-4-3-11-28-13-19)7-10-22(21)29-14-23(24)30-16-31-25;1-21(2,11-23)14-5-3-13(4-6-14)20-19-16-9-15(22)7-8-17(16)24-10-18(19)25-12-26-20;1-20(2,11-22)13-5-3-12(4-6-13)19(25)18-15-9-14(21)7-8-17(15)24-10-16(18)23/h3-14,16H,1-2H3;3-10,12H,1-2H3;3-10H,23H2,1-2H3
• InChIKey: ZXVYJGIKIKXKHW-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 217.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.03
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile?

The IUPAC name of 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile (CID 162249992) is 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile.

What is the SMILES notation for 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile?

The canonical SMILES for 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile is CC(C)(C#N)c1ccc(-c2ncnc3cnc4ccc(-c5cccnc5)cc4c23)cc1.CC(C)(C#N)c1ccc(-c2ncnc3cnc4ccc(Br)cc4c23)cc1.CC(C)(C#N)c1ccc(C(=O)c2c(N)cnc3ccc(Br)cc23)cc1.

What is the InChIKey of 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile?

The InChIKey is ZXVYJGIKIKXKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5.C21H15BrN4.C20H16BrN3O/c1-26(2,15-27)20-8-5-17(6-9-20)25-24-21-12-18(19-4-3-11-28-13-19)7-10-22(21)29-14-23(24)30-16-31-25;1-21(2,11-23)14-5-3-13(4-6-14)20-19-16-9-15(22)7-8-17(16)24-10-18(19)25-12-26-20;1-20(2,11-22)13-5-3-12(4-6-13)19(25)18-15-9-14(21)7-8-17(15)24-10-16(18)23/h3-14,16H,1-2H3;3-10,12H,1-2H3;3-10H,23H2,1-2H3.

What are the key properties of 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile?

2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile has a molecular weight of 1199.03 g/mol, XLogP of 15.73, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile is sourced from PubChem (CID 162249992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).