N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide

C24H25BrClFN6O3 — CID 69100384

About N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 69100384) has the molecular formula C24H25BrClFN6O3 and a molecular weight of 579.86 g/mol. Its IUPAC name is N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 69100384
• Molecular Formula: C24H25BrClFN6O3
• Molecular Weight: 579.86 g/mol
• Exact Mass: 578.08
• IUPAC Name: N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC[C@H](C)NC(=O)CN(C)C
• InChI: InChI=1S/C24H25BrClFN6O3/c1-5-20(34)31-18-8-14-17(9-19(18)36-11-13(2)30-21(35)10-33(3)4)28-12-29-24(14)32-16-7-6-15(25)22(26)23(16)27/h5-9,12-13H,1,10-11H2,2-4H3,(H,30,35)(H,31,34)(H,28,29,32)/t13-/m0/s1
• InChIKey: GRBIBILPWGFKCS-ZDUSSCGKSA-N
• XLogP: 4.50
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.86
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide (CID 69100384) is N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC[C@H](C)NC(=O)CN(C)C.

What is the InChIKey of N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is GRBIBILPWGFKCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H25BrClFN6O3/c1-5-20(34)31-18-8-14-17(9-19(18)36-11-13(2)30-21(35)10-33(3)4)28-12-29-24(14)32-16-7-6-15(25)22(26)23(16)27/h5-9,12-13H,1,10-11H2,2-4H3,(H,30,35)(H,31,34)(H,28,29,32)/t13-/m0/s1.

What are the key properties of N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide?

N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 579.86 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 69100384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).