7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

C25H28F3N3O3 — CID 170146450

About 7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (PubChem CID 170146450) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
• PubChem CID: 170146450
• Molecular Formula: C25H28F3N3O3
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.21
• IUPAC Name: 7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1OC(C)[C@H]1CCOC1
• InChI: InChI=1S/C25H28F3N3O3/c1-14(17-6-5-7-19(10-17)25(26,27)28)29-24-20-11-23(34-15(2)18-8-9-33-13-18)22(32-4)12-21(20)30-16(3)31-24/h5-7,10-12,14-15,18H,8-9,13H2,1-4H3,(H,29,30,31)/t14-,15?,18+/m1/s1
• InChIKey: FYRCUBWTWIYNJN-STGLDUPZSA-N
• XLogP: 5.94
• TPSA: 65.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?

The IUPAC name of 7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (CID 170146450) is 7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.

What is the SMILES notation for 7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?

The canonical SMILES for 7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1OC(C)[C@H]1CCOC1.

What is the InChIKey of 7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?

The InChIKey is FYRCUBWTWIYNJN-STGLDUPZSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-14(17-6-5-7-19(10-17)25(26,27)28)29-24-20-11-23(34-15(2)18-8-9-33-13-18)22(32-4)12-21(20)30-16(3)31-24/h5-7,10-12,14-15,18H,8-9,13H2,1-4H3,(H,29,30,31)/t14-,15?,18+/m1/s1.

What are the key properties of 7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?

7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine has a molecular weight of 475.51 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 170146450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).