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

C28H34F4N4O2 — CID 167028957

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

6-[(1R)-1-[1-[(dimethylamino)methyl]cyclobutyl]ethoxy]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methylquinazolin-4-amine (PubChem CID 167028957) has the molecular formula C28H34F4N4O2 and a molecular weight of 534.60 g/mol. Its IUPAC name is 6-[(1R)-1-[1-[(dimethylamino)methyl]cyclobutyl]ethoxy]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[(1R)-1-[1-[(dimethylamino)methyl]cyclobutyl]ethoxy]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methylquinazolin-4-amine
• PubChem CID: 167028957
• Molecular Formula: C28H34F4N4O2
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.26
• IUPAC Name: 6-[(1R)-1-[1-[(dimethylamino)methyl]cyclobutyl]ethoxy]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methylquinazolin-4-amine
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1O[C@H](C)C1(CN(C)C)CCC1
• InChI: InChI=1S/C28H34F4N4O2/c1-16(19-9-7-10-21(25(19)29)28(30,31)32)33-26-20-13-24(23(37-6)14-22(20)34-18(3)35-26)38-17(2)27(11-8-12-27)15-36(4)5/h7,9-10,13-14,16-17H,8,11-12,15H2,1-6H3,(H,33,34,35)/t16-,17-/m1/s1
• InChIKey: RXMCIJZSNFNDME-IAGOWNOFSA-N
• XLogP: 6.78
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(1R)-1-[1-[(dimethylamino)methyl]cyclobutyl]ethoxy]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methylquinazolin-4-amine (CID 167028957) is 6-[(1R)-1-[1-[(dimethylamino)methyl]cyclobutyl]ethoxy]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methylquinazolin-4-amine.

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

The canonical SMILES for 6-[(1R)-1-[1-[(dimethylamino)methyl]cyclobutyl]ethoxy]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methylquinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1O[C@H](C)C1(CN(C)C)CCC1.

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

The InChIKey is RXMCIJZSNFNDME-IAGOWNOFSA-N. The full InChI is InChI=1S/C28H34F4N4O2/c1-16(19-9-7-10-21(25(19)29)28(30,31)32)33-26-20-13-24(23(37-6)14-22(20)34-18(3)35-26)38-17(2)27(11-8-12-27)15-36(4)5/h7,9-10,13-14,16-17H,8,11-12,15H2,1-6H3,(H,33,34,35)/t16-,17-/m1/s1.

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

6-[(1R)-1-[1-[(dimethylamino)methyl]cyclobutyl]ethoxy]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methylquinazolin-4-amine has a molecular weight of 534.60 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R)-1-[1-[(dimethylamino)methyl]cyclobutyl]ethoxy]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 167028957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).