N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide

C29H30ClN7O3 — CID 54043765

About N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide

N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide (PubChem CID 54043765) has the molecular formula C29H30ClN7O3 and a molecular weight of 560.06 g/mol. Its IUPAC name is N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide.

Molecular Properties

• Compound Name: N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
• PubChem CID: 54043765
• Molecular Formula: C29H30ClN7O3
• Molecular Weight: 560.06 g/mol
• Exact Mass: 559.21
• IUPAC Name: N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
• SMILES: CN(C)CCCNC(=O)C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccncc4)c(Cl)c3)c2c1
• InChI: InChI=1S/C29H30ClN7O3/c1-37(2)15-3-12-32-27(38)8-9-28(39)35-21-4-6-25-23(16-21)29(34-19-33-25)36-22-5-7-26(24(30)17-22)40-18-20-10-13-31-14-11-20/h4-11,13-14,16-17,19H,3,12,15,18H2,1-2H3,(H,32,38)(H,35,39)(H,33,34,36)
• InChIKey: LODKSKHHWFXCDX-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.06
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?

The IUPAC name of N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide (CID 54043765) is N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide.

What is the SMILES notation for N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?

The canonical SMILES for N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide is CN(C)CCCNC(=O)C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccncc4)c(Cl)c3)c2c1.

What is the InChIKey of N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?

The InChIKey is LODKSKHHWFXCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O3/c1-37(2)15-3-12-32-27(38)8-9-28(39)35-21-4-6-25-23(16-21)29(34-19-33-25)36-22-5-7-26(24(30)17-22)40-18-20-10-13-31-14-11-20/h4-11,13-14,16-17,19H,3,12,15,18H2,1-2H3,(H,32,38)(H,35,39)(H,33,34,36).

What are the key properties of N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?

N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide has a molecular weight of 560.06 g/mol, XLogP of 4.56, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide is sourced from PubChem (CID 54043765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).