N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine

C27H33F4N5O3 — CID 167028989

About N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine

N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine (PubChem CID 167028989) has the molecular formula C27H33F4N5O3 and a molecular weight of 551.59 g/mol. Its IUPAC name is N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine
• PubChem CID: 167028989
• Molecular Formula: C27H33F4N5O3
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.25
• IUPAC Name: N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3F)c2cc1O[C@H](C)C1(CN(C)C)COC1
• InChI: InChI=1S/C27H33F4N5O3/c1-14(18-7-17(32)8-20(24(18)28)27(29,30)31)33-25-19-9-23(22(37-6)10-21(19)34-16(3)35-25)39-15(2)26(11-36(4)5)12-38-13-26/h7-10,14-15H,11-13,32H2,1-6H3,(H,33,34,35)/t14-,15-/m1/s1
• InChIKey: QBSKMQZBHKDAEF-HUUCEWRRSA-N
• XLogP: 5.21
• TPSA: 94.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine?

The IUPAC name of N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine (CID 167028989) is N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine.

What is the SMILES notation for N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine?

The canonical SMILES for N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3F)c2cc1O[C@H](C)C1(CN(C)C)COC1.

What is the InChIKey of N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine?

The InChIKey is QBSKMQZBHKDAEF-HUUCEWRRSA-N. The full InChI is InChI=1S/C27H33F4N5O3/c1-14(18-7-17(32)8-20(24(18)28)27(29,30)31)33-25-19-9-23(22(37-6)10-21(19)34-16(3)35-25)39-15(2)26(11-36(4)5)12-38-13-26/h7-10,14-15H,11-13,32H2,1-6H3,(H,33,34,35)/t14-,15-/m1/s1.

What are the key properties of N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine?

N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine has a molecular weight of 551.59 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 167028989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).