3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline

C24H27F3N4O2 — CID 171391874

About 3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline

3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline (PubChem CID 171391874) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline
• PubChem CID: 171391874
• Molecular Formula: C24H27F3N4O2
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.21
• IUPAC Name: 3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline
• SMILES: COc1cc2nc(C)nc(C[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCNC1
• InChI: InChI=1S/C24H27F3N4O2/c1-13(15-7-16(24(25,26)27)9-17(28)8-15)6-20-19-10-23(33-18-4-5-29-12-18)22(32-3)11-21(19)31-14(2)30-20/h7-11,13,18,29H,4-6,12,28H2,1-3H3/t13-,18-/m0/s1
• InChIKey: LYAINEDDZVLPIU-UGSOOPFHSA-N
• XLogP: 4.63
• TPSA: 82.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.50
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline?

The IUPAC name of 3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline (CID 171391874) is 3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline.

What is the SMILES notation for 3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline?

The canonical SMILES for 3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline is COc1cc2nc(C)nc(C[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCNC1.

What is the InChIKey of 3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline?

The InChIKey is LYAINEDDZVLPIU-UGSOOPFHSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-13(15-7-16(24(25,26)27)9-17(28)8-15)6-20-19-10-23(33-18-4-5-29-12-18)22(32-3)11-21(19)31-14(2)30-20/h7-11,13,18,29H,4-6,12,28H2,1-3H3/t13-,18-/m0/s1.

What are the key properties of 3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline?

3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline has a molecular weight of 460.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 171391874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).