N-[3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propyl]-4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-1-carboxamide

C32H40ClFN10O4 — CID 155475762

About N-[3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propyl]-4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-1-carboxamide

N-[3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propyl]-4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-1-carboxamide (PubChem CID 155475762) has the molecular formula C32H40ClFN10O4 and a molecular weight of 683.19 g/mol. Its IUPAC name is N-[3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propyl]-4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propyl]-4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-1-carboxamide
• PubChem CID: 155475762
• Molecular Formula: C32H40ClFN10O4
• Molecular Weight: 683.19 g/mol
• Exact Mass: 682.29
• IUPAC Name: N-[3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propyl]-4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-1-carboxamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)NCCCNC(=O)C(N)Cc2cnc[nH]2)CC1
• InChI: InChI=1S/C32H40ClFN10O4/c1-47-28-17-27-23(30(41-20-40-27)42-21-4-5-25(34)24(33)14-21)16-29(28)48-13-3-8-43-9-11-44(12-10-43)32(46)38-7-2-6-37-31(45)26(35)15-22-18-36-19-39-22/h4-5,14,16-20,26H,2-3,6-13,15,35H2,1H3,(H,36,39)(H,37,45)(H,38,46)(H,40,41,42)
• InChIKey: CILYKGZDDHRHGL-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 175.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.19
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propyl]-4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-1-carboxamide?

The IUPAC name of N-[3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propyl]-4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-1-carboxamide (CID 155475762) is N-[3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propyl]-4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-1-carboxamide.

What is the SMILES notation for N-[3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propyl]-4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-1-carboxamide?

The canonical SMILES for N-[3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propyl]-4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-1-carboxamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)NCCCNC(=O)C(N)Cc2cnc[nH]2)CC1.

What is the InChIKey of N-[3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propyl]-4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-1-carboxamide?

The InChIKey is CILYKGZDDHRHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClFN10O4/c1-47-28-17-27-23(30(41-20-40-27)42-21-4-5-25(34)24(33)14-21)16-29(28)48-13-3-8-43-9-11-44(12-10-43)32(46)38-7-2-6-37-31(45)26(35)15-22-18-36-19-39-22/h4-5,14,16-20,26H,2-3,6-13,15,35H2,1H3,(H,36,39)(H,37,45)(H,38,46)(H,40,41,42).

What are the key properties of N-[3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propyl]-4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-1-carboxamide?

N-[3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propyl]-4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-1-carboxamide has a molecular weight of 683.19 g/mol, XLogP of 3.07, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propyl]-4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-1-carboxamide is sourced from PubChem (CID 155475762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).