N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane

C28H33F3N6O4S — CID 162190120

About N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane

N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane (PubChem CID 162190120) has the molecular formula C28H33F3N6O4S and a molecular weight of 606.67 g/mol. Its IUPAC name is N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane.

Molecular Properties

• Compound Name: N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane
• PubChem CID: 162190120
• Molecular Formula: C28H33F3N6O4S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.22
• IUPAC Name: N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane
• SMILES: CCCOCC.COc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N)nc(-c3cnc(N)c(F)c3)nc12
• InChI: InChI=1S/C23H21F3N6O3S.C5H12O/c1-35-18-10-12(14-4-2-5-17(19(14)26)32-36(33,34)7-3-6-24)8-15-20(18)30-23(31-21(15)27)13-9-16(25)22(28)29-11-13;1-3-5-6-4-2/h2,4-5,8-11,32H,3,6-7H2,1H3,(H2,28,29)(H2,27,30,31);3-5H2,1-2H3
• InChIKey: ZQELUPRCMRCZCA-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 155.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane?

The IUPAC name of N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane (CID 162190120) is N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane.

What is the SMILES notation for N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane?

The canonical SMILES for N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane is CCCOCC.COc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N)nc(-c3cnc(N)c(F)c3)nc12.

What is the InChIKey of N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane?

The InChIKey is ZQELUPRCMRCZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3S.C5H12O/c1-35-18-10-12(14-4-2-5-17(19(14)26)32-36(33,34)7-3-6-24)8-15-20(18)30-23(31-21(15)27)13-9-16(25)22(28)29-11-13;1-3-5-6-4-2/h2,4-5,8-11,32H,3,6-7H2,1H3,(H2,28,29)(H2,27,30,31);3-5H2,1-2H3.

What are the key properties of N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane?

N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane has a molecular weight of 606.67 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane is sourced from PubChem (CID 162190120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).