5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine

C25H25F3N4O3 — CID 166590949

About 5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine

5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine (PubChem CID 166590949) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine.

Molecular Properties

• Compound Name: 5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine
• PubChem CID: 166590949
• Molecular Formula: C25H25F3N4O3
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.19
• IUPAC Name: 5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine
• SMILES: Cc1nc(N)c2c([C@H](C)c3cc(N)cc(C(F)(F)F)c3)c(O[C@H]3CCOC3)c3oc(C)cc3c2n1
• InChI: InChI=1S/C25H25F3N4O3/c1-11-6-18-21-20(24(30)32-13(3)31-21)19(23(22(18)34-11)35-17-4-5-33-10-17)12(2)14-7-15(25(26,27)28)9-16(29)8-14/h6-9,12,17H,4-5,10,29H2,1-3H3,(H2,30,31,32)/t12-,17+/m1/s1
• InChIKey: WRZNKJUEVLOWLG-PXAZEXFGSA-N
• XLogP: 5.50
• TPSA: 109.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
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 5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine?

The IUPAC name of 5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine (CID 166590949) is 5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine.

What is the SMILES notation for 5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine?

The canonical SMILES for 5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine is Cc1nc(N)c2c([C@H](C)c3cc(N)cc(C(F)(F)F)c3)c(O[C@H]3CCOC3)c3oc(C)cc3c2n1.

What is the InChIKey of 5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine?

The InChIKey is WRZNKJUEVLOWLG-PXAZEXFGSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-11-6-18-21-20(24(30)32-13(3)31-21)19(23(22(18)34-11)35-17-4-5-33-10-17)12(2)14-7-15(25(26,27)28)9-16(29)8-14/h6-9,12,17H,4-5,10,29H2,1-3H3,(H2,30,31,32)/t12-,17+/m1/s1.

What are the key properties of 5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine?

5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine has a molecular weight of 486.49 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine is sourced from PubChem (CID 166590949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).