4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

C32H36N8O3 — CID 88585154

About 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 88585154) has the molecular formula C32H36N8O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
• PubChem CID: 88585154
• Molecular Formula: C32H36N8O3
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.29
• IUPAC Name: 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
• SMILES: [H]/N=C/C(CNC)c1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)cc4)cc3)nc2c1
• InChI: InChI=1S/C32H36N8O3/c1-34-20-24(19-33)23-8-13-27-28(18-23)37-29(38-30(27)40-14-16-43-17-15-40)21-4-9-25(10-5-21)35-32(42)36-26-11-6-22(7-12-26)31(41)39(2)3/h4-13,18-19,24,33-34H,14-17,20H2,1-3H3,(H2,35,36,42)/b33-19+
• InChIKey: PIBASLOVYAWLEB-HNSNBQBZSA-N
• XLogP: 4.43
• TPSA: 135.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The IUPAC name of 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 88585154) is 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is [H]/N=C/C(CNC)c1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)cc4)cc3)nc2c1.

What is the InChIKey of 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The InChIKey is PIBASLOVYAWLEB-HNSNBQBZSA-N. The full InChI is InChI=1S/C32H36N8O3/c1-34-20-24(19-33)23-8-13-27-28(18-23)37-29(38-30(27)40-14-16-43-17-15-40)21-4-9-25(10-5-21)35-32(42)36-26-11-6-22(7-12-26)31(41)39(2)3/h4-13,18-19,24,33-34H,14-17,20H2,1-3H3,(H2,35,36,42)/b33-19+.

What are the key properties of 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 580.69 g/mol, XLogP of 4.43, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 88585154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).