6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

C28H26F3N7O3 — CID 168867451

About 6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (PubChem CID 168867451) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is 6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
• PubChem CID: 168867451
• Molecular Formula: C28H26F3N7O3
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.20
• IUPAC Name: 6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
• SMILES: COc1cc(-c2ccc3nc(C)nc(N[C@H](C)c4cc([N+](=O)[O-])cc(C(F)(F)F)c4)c3c2)n2cc(N(C)C)nc2c1
• InChI: InChI=1S/C28H26F3N7O3/c1-15(18-8-19(28(29,30)31)11-20(9-18)38(39)40)32-27-22-10-17(6-7-23(22)33-16(2)34-27)24-12-21(41-5)13-25-35-26(36(3)4)14-37(24)25/h6-15H,1-5H3,(H,32,33,34)/t15-/m1/s1
• InChIKey: IAOZMCKCXJAVHR-OAHLLOKOSA-N
• XLogP: 6.43
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?

The IUPAC name of 6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (CID 168867451) is 6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.

What is the SMILES notation for 6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?

The canonical SMILES for 6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is COc1cc(-c2ccc3nc(C)nc(N[C@H](C)c4cc([N+](=O)[O-])cc(C(F)(F)F)c4)c3c2)n2cc(N(C)C)nc2c1.

What is the InChIKey of 6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?

The InChIKey is IAOZMCKCXJAVHR-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H26F3N7O3/c1-15(18-8-19(28(29,30)31)11-20(9-18)38(39)40)32-27-22-10-17(6-7-23(22)33-16(2)34-27)24-12-21(41-5)13-25-35-26(36(3)4)14-37(24)25/h6-15H,1-5H3,(H,32,33,34)/t15-/m1/s1.

What are the key properties of 6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?

6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine has a molecular weight of 565.56 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 168867451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).