4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

C32H28F2N8O3 — CID 57334725

About 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 57334725) has the molecular formula C32H28F2N8O3 and a molecular weight of 610.63 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
• PubChem CID: 57334725
• Molecular Formula: C32H28F2N8O3
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.23
• IUPAC Name: 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccnc5F)cc4n3)cc2F)cc1
• InChI: InChI=1S/C32H28F2N8O3/c1-41(2)31(43)19-5-8-22(9-6-19)37-32(44)39-25-10-7-20(16-24(25)33)29-38-26-17-21(23-4-3-11-35-28(23)34)18-36-27(26)30(40-29)42-12-14-45-15-13-42/h3-11,16-18H,12-15H2,1-2H3,(H2,37,39,44)
• InChIKey: BYUGHDGONPRYQG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 125.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The IUPAC name of 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 57334725) is 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccnc5F)cc4n3)cc2F)cc1.

What is the InChIKey of 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The InChIKey is BYUGHDGONPRYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N8O3/c1-41(2)31(43)19-5-8-22(9-6-19)37-32(44)39-25-10-7-20(16-24(25)33)29-38-26-17-21(23-4-3-11-35-28(23)34)18-36-27(26)30(40-29)42-12-14-45-15-13-42/h3-11,16-18H,12-15H2,1-2H3,(H2,37,39,44).

What are the key properties of 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 610.63 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 57334725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).