4-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C31H31ClF3N5O4 — CID 174050783

About 4-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

4-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 174050783) has the molecular formula C31H31ClF3N5O4 and a molecular weight of 630.07 g/mol. Its IUPAC name is 4-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: 4-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 174050783
• Molecular Formula: C31H31ClF3N5O4
• Molecular Weight: 630.07 g/mol
• Exact Mass: 629.20
• IUPAC Name: 4-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: COc1cc2ncnc(Nc3cc(Cl)c(Oc4cccc(C(F)(F)F)c4)cc3C(C)(C)O)c2cc1C(C=CC(N)=O)N(C)C
• InChI: InChI=1S/C31H31ClF3N5O4/c1-30(2,42)21-13-27(44-18-8-6-7-17(11-18)31(33,34)35)22(32)14-24(21)39-29-19-12-20(25(40(3)4)9-10-28(36)41)26(43-5)15-23(19)37-16-38-29/h6-16,25,42H,1-5H3,(H2,36,41)(H,37,38,39)
• InChIKey: SXBJMGMJHDEXSN-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.07
LogP ≤ 5	6.72
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-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of 4-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 174050783) is 4-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for 4-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for 4-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is COc1cc2ncnc(Nc3cc(Cl)c(Oc4cccc(C(F)(F)F)c4)cc3C(C)(C)O)c2cc1C(C=CC(N)=O)N(C)C.

What is the InChIKey of 4-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is SXBJMGMJHDEXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N5O4/c1-30(2,42)21-13-27(44-18-8-6-7-17(11-18)31(33,34)35)22(32)14-24(21)39-29-19-12-20(25(40(3)4)9-10-28(36)41)26(43-5)15-23(19)37-16-38-29/h6-16,25,42H,1-5H3,(H2,36,41)(H,37,38,39).

What are the key properties of 4-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

4-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 630.07 g/mol, XLogP of 6.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 174050783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).