2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol

C25H21ClF4N4O3 — CID 168968409

About 2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol

2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol (PubChem CID 168968409) has the molecular formula C25H21ClF4N4O3 and a molecular weight of 536.91 g/mol. Its IUPAC name is 2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol
• PubChem CID: 168968409
• Molecular Formula: C25H21ClF4N4O3
• Molecular Weight: 536.91 g/mol
• Exact Mass: 536.12
• IUPAC Name: 2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol
• SMILES: COc1cc2ncnc(Nc3cc(Cl)c(Oc4cccc(C(F)(F)F)c4F)cc3C(C)(C)O)c2cc1N
• InChI: InChI=1S/C25H21ClF4N4O3/c1-24(2,35)14-8-20(37-19-6-4-5-13(22(19)27)25(28,29)30)15(26)9-18(14)34-23-12-7-16(31)21(36-3)10-17(12)32-11-33-23/h4-11,35H,31H2,1-3H3,(H,32,33,34)
• InChIKey: MOGWUXNZGPBMHE-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 102.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.91
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol?

The IUPAC name of 2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol (CID 168968409) is 2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol.

What is the SMILES notation for 2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol?

The canonical SMILES for 2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol is COc1cc2ncnc(Nc3cc(Cl)c(Oc4cccc(C(F)(F)F)c4F)cc3C(C)(C)O)c2cc1N.

What is the InChIKey of 2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol?

The InChIKey is MOGWUXNZGPBMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4N4O3/c1-24(2,35)14-8-20(37-19-6-4-5-13(22(19)27)25(28,29)30)15(26)9-18(14)34-23-12-7-16(31)21(36-3)10-17(12)32-11-33-23/h4-11,35H,31H2,1-3H3,(H,32,33,34).

What are the key properties of 2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol?

2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol has a molecular weight of 536.91 g/mol, XLogP of 6.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol is sourced from PubChem (CID 168968409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).