1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one

C27H33N7O3 — CID 161491333

About 1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one

1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one (PubChem CID 161491333) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one
• PubChem CID: 161491333
• Molecular Formula: C27H33N7O3
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.26
• IUPAC Name: 1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one
• SMILES: COc1cc(OCCN(C)C)cc2ncnc(Nc3ccc(CC(=O)Cn4cc(C(C)C)nn4)cc3)c12
• InChI: InChI=1S/C27H33N7O3/c1-18(2)24-16-34(32-31-24)15-21(35)12-19-6-8-20(9-7-19)30-27-26-23(28-17-29-27)13-22(14-25(26)36-5)37-11-10-33(3)4/h6-9,13-14,16-18H,10-12,15H2,1-5H3,(H,28,29,30)
• InChIKey: WFQLXLKRWUKRQN-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 107.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one?

The IUPAC name of 1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one (CID 161491333) is 1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one.

What is the SMILES notation for 1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one?

The canonical SMILES for 1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one is COc1cc(OCCN(C)C)cc2ncnc(Nc3ccc(CC(=O)Cn4cc(C(C)C)nn4)cc3)c12.

What is the InChIKey of 1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one?

The InChIKey is WFQLXLKRWUKRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-18(2)24-16-34(32-31-24)15-21(35)12-19-6-8-20(9-7-19)30-27-26-23(28-17-29-27)13-22(14-25(26)36-5)37-11-10-33(3)4/h6-9,13-14,16-18H,10-12,15H2,1-5H3,(H,28,29,30).

What are the key properties of 1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one?

1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one has a molecular weight of 503.61 g/mol, XLogP of 3.85, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one is sourced from PubChem (CID 161491333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).