4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

C33H30FN7O3 — CID 57335029

About 4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 57335029) has the molecular formula C33H30FN7O3 and a molecular weight of 591.65 g/mol. Its IUPAC name is 4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
• PubChem CID: 57335029
• Molecular Formula: C33H30FN7O3
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.24
• IUPAC Name: 4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccc(-c5ccc(F)nc5)c4n3)cc2)cc1
• InChI: InChI=1S/C33H30FN7O3/c1-40(2)32(42)22-8-13-25(14-9-22)37-33(43)36-24-11-6-21(7-12-24)30-38-29-26(23-10-15-28(34)35-20-23)4-3-5-27(29)31(39-30)41-16-18-44-19-17-41/h3-15,20H,16-19H2,1-2H3,(H2,36,37,43)
• InChIKey: DDZGCUSIMRIZIS-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The IUPAC name of 4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 57335029) is 4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccc(-c5ccc(F)nc5)c4n3)cc2)cc1.

What is the InChIKey of 4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The InChIKey is DDZGCUSIMRIZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7O3/c1-40(2)32(42)22-8-13-25(14-9-22)37-33(43)36-24-11-6-21(7-12-24)30-38-29-26(23-10-15-28(34)35-20-23)4-3-5-27(29)31(39-30)41-16-18-44-19-17-41/h3-15,20H,16-19H2,1-2H3,(H2,36,37,43).

What are the key properties of 4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 591.65 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 57335029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).