N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide

C24H23BrClFN6O4 — CID 16679153

About N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide

N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide (PubChem CID 16679153) has the molecular formula C24H23BrClFN6O4 and a molecular weight of 593.84 g/mol. Its IUPAC name is N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide
• PubChem CID: 16679153
• Molecular Formula: C24H23BrClFN6O4
• Molecular Weight: 593.84 g/mol
• Exact Mass: 592.06
• IUPAC Name: N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=O)N1CCOCC1
• InChI: InChI=1S/C24H23BrClFN6O4/c1-2-20(34)31-18-11-14-17(12-19(18)37-8-5-28-24(35)33-6-9-36-10-7-33)29-13-30-23(14)32-16-4-3-15(25)21(26)22(16)27/h2-4,11-13H,1,5-10H2,(H,28,35)(H,31,34)(H,29,30,32)
• InChIKey: MTPCBGCWGDTUPD-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.84
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide?

The IUPAC name of N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide (CID 16679153) is N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide?

The canonical SMILES for N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide is C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=O)N1CCOCC1.

What is the InChIKey of N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide?

The InChIKey is MTPCBGCWGDTUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClFN6O4/c1-2-20(34)31-18-11-14-17(12-19(18)37-8-5-28-24(35)33-6-9-36-10-7-33)29-13-30-23(14)32-16-4-3-15(25)21(26)22(16)27/h2-4,11-13H,1,5-10H2,(H,28,35)(H,31,34)(H,29,30,32).

What are the key properties of N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide?

N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide has a molecular weight of 593.84 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide is sourced from PubChem (CID 16679153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).