[1-[[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-fluoro-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methanol

C24H25F5N4O3 — CID 167194322

About [1-[[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-fluoro-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methanol

[1-[[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-fluoro-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methanol (PubChem CID 167194322) has the molecular formula C24H25F5N4O3 and a molecular weight of 512.48 g/mol. Its IUPAC name is [1-[[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-fluoro-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methanol.

Molecular Properties

• Compound Name: [1-[[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-fluoro-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methanol
• PubChem CID: 167194322
• Molecular Formula: C24H25F5N4O3
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.18
• IUPAC Name: [1-[[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-fluoro-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methanol
• SMILES: COc1c(OCC2(CO)CC2)cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3F)nc(C)nc2c1F
• InChI: InChI=1S/C24H25F5N4O3/c1-11(14-6-13(30)7-16(18(14)25)24(27,28)29)31-22-15-8-17(36-10-23(9-34)4-5-23)21(35-3)19(26)20(15)32-12(2)33-22/h6-8,11,34H,4-5,9-10,30H2,1-3H3,(H,31,32,33)/t11-/m1/s1
• InChIKey: LVUZCCDAFLIASX-LLVKDONJSA-N
• XLogP: 5.15
• TPSA: 102.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	5.15
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 [1-[[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-fluoro-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methanol?

The IUPAC name of [1-[[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-fluoro-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methanol (CID 167194322) is [1-[[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-fluoro-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methanol.

What is the SMILES notation for [1-[[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-fluoro-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methanol?

The canonical SMILES for [1-[[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-fluoro-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methanol is COc1c(OCC2(CO)CC2)cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3F)nc(C)nc2c1F.

What is the InChIKey of [1-[[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-fluoro-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methanol?

The InChIKey is LVUZCCDAFLIASX-LLVKDONJSA-N. The full InChI is InChI=1S/C24H25F5N4O3/c1-11(14-6-13(30)7-16(18(14)25)24(27,28)29)31-22-15-8-17(36-10-23(9-34)4-5-23)21(35-3)19(26)20(15)32-12(2)33-22/h6-8,11,34H,4-5,9-10,30H2,1-3H3,(H,31,32,33)/t11-/m1/s1.

What are the key properties of [1-[[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-fluoro-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methanol?

[1-[[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-fluoro-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methanol has a molecular weight of 512.48 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-fluoro-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methanol is sourced from PubChem (CID 167194322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).