1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid

C23H23BrFN5O5S — CID 89465105

About 1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid

1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid (PubChem CID 89465105) has the molecular formula C23H23BrFN5O5S and a molecular weight of 580.44 g/mol. Its IUPAC name is 1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid.

Molecular Properties

• Compound Name: 1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid
• PubChem CID: 89465105
• Molecular Formula: C23H23BrFN5O5S
• Molecular Weight: 580.44 g/mol
• Exact Mass: 579.06
• IUPAC Name: 1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCNC(=O)C(C)S(=O)O
• InChI: InChI=1S/C23H23BrFN5O5S/c1-3-21(31)29-19-10-15-18(11-20(19)35-8-4-7-26-23(32)13(2)36(33)34)27-12-28-22(15)30-17-6-5-14(24)9-16(17)25/h3,5-6,9-13H,1,4,7-8H2,2H3,(H,26,32)(H,29,31)(H,33,34)(H,27,28,30)
• InChIKey: WBOHSIKFVNUNQA-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 142.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.44
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid?

The IUPAC name of 1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid (CID 89465105) is 1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid.

What is the SMILES notation for 1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid?

The canonical SMILES for 1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid is C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCNC(=O)C(C)S(=O)O.

What is the InChIKey of 1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid?

The InChIKey is WBOHSIKFVNUNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN5O5S/c1-3-21(31)29-19-10-15-18(11-20(19)35-8-4-7-26-23(32)13(2)36(33)34)27-12-28-22(15)30-17-6-5-14(24)9-16(17)25/h3,5-6,9-13H,1,4,7-8H2,2H3,(H,26,32)(H,29,31)(H,33,34)(H,27,28,30).

What are the key properties of 1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid?

1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid has a molecular weight of 580.44 g/mol, XLogP of 3.89, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid is sourced from PubChem (CID 89465105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).