N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde

C23H23F6N3O6S — CID 158640332

About N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde

N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 158640332) has the molecular formula C23H23F6N3O6S and a molecular weight of 583.51 g/mol. Its IUPAC name is N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158640332
• Molecular Formula: C23H23F6N3O6S
• Molecular Weight: 583.51 g/mol
• Exact Mass: 583.12
• IUPAC Name: N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
• SMILES: CCS(=O)(=O)c1ccc(OC(C)C(F)(F)F)c(Nc2ncnc3cc(OC)cc(OC)c23)c1.O=CC(F)(F)F
• InChI: InChI=1S/C21H22F3N3O5S.C2HF3O/c1-5-33(28,29)14-6-7-17(32-12(2)21(22,23)24)15(10-14)27-20-19-16(25-11-26-20)8-13(30-3)9-18(19)31-4;3-2(4,5)1-6/h6-12H,5H2,1-4H3,(H,25,26,27);1H
• InChIKey: IAHJURODYUNHHW-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 116.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.51
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde (CID 158640332) is N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde is CCS(=O)(=O)c1ccc(OC(C)C(F)(F)F)c(Nc2ncnc3cc(OC)cc(OC)c23)c1.O=CC(F)(F)F.

What is the InChIKey of N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde?

The InChIKey is IAHJURODYUNHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5S.C2HF3O/c1-5-33(28,29)14-6-7-17(32-12(2)21(22,23)24)15(10-14)27-20-19-16(25-11-26-20)8-13(30-3)9-18(19)31-4;3-2(4,5)1-6/h6-12H,5H2,1-4H3,(H,25,26,27);1H.

What are the key properties of N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde?

N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 583.51 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158640332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).