4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide

C31H32F3N5O4 — CID 175911406

About 4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide

4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide (PubChem CID 175911406) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
• PubChem CID: 175911406
• Molecular Formula: C31H32F3N5O4
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.24
• IUPAC Name: 4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
• SMILES: COc1cc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3C(C)(C)O)c2cc1NC(=O)C=CCN(C)C
• InChI: InChI=1S/C31H32F3N5O4/c1-30(2,41)23-15-21(43-20-9-6-8-19(14-20)31(32,33)34)11-12-24(23)38-29-22-16-26(37-28(40)10-7-13-39(3)4)27(42-5)17-25(22)35-18-36-29/h6-12,14-18,41H,13H2,1-5H3,(H,37,40)(H,35,36,38)
• InChIKey: IEXRPYRRUFNWLY-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide?

The IUPAC name of 4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide (CID 175911406) is 4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide.

What is the SMILES notation for 4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide?

The canonical SMILES for 4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide is COc1cc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3C(C)(C)O)c2cc1NC(=O)C=CCN(C)C.

What is the InChIKey of 4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide?

The InChIKey is IEXRPYRRUFNWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4/c1-30(2,41)23-15-21(43-20-9-6-8-19(14-20)31(32,33)34)11-12-24(23)38-29-22-16-26(37-28(40)10-7-13-39(3)4)27(42-5)17-25(22)35-18-36-29/h6-12,14-18,41H,13H2,1-5H3,(H,37,40)(H,35,36,38).

What are the key properties of 4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide?

4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide has a molecular weight of 595.62 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 175911406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).