N-[4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]phenyl]acetamide

C30H26FN9O3 — CID 67515041

About N-[4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]phenyl]acetamide

N-[4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]phenyl]acetamide (PubChem CID 67515041) has the molecular formula C30H26FN9O3 and a molecular weight of 579.60 g/mol. Its IUPAC name is N-[4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]phenyl]acetamide
• PubChem CID: 67515041
• Molecular Formula: C30H26FN9O3
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.21
• IUPAC Name: N-[4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccnc5F)cc4n3)cn2)cc1
• InChI: InChI=1S/C30H26FN9O3/c1-18(41)35-21-5-7-22(8-6-21)36-30(42)38-25-9-4-19(16-33-25)28-37-24-15-20(23-3-2-10-32-27(23)31)17-34-26(24)29(39-28)40-11-13-43-14-12-40/h2-10,15-17H,11-14H2,1H3,(H,35,41)(H2,33,36,38,42)
• InChIKey: VPFJZSNWDLVUTQ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 147.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]phenyl]acetamide?

The IUPAC name of N-[4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]phenyl]acetamide (CID 67515041) is N-[4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]phenyl]acetamide.

What is the SMILES notation for N-[4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]phenyl]acetamide?

The canonical SMILES for N-[4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccnc5F)cc4n3)cn2)cc1.

What is the InChIKey of N-[4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]phenyl]acetamide?

The InChIKey is VPFJZSNWDLVUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN9O3/c1-18(41)35-21-5-7-22(8-6-21)36-30(42)38-25-9-4-19(16-33-25)28-37-24-15-20(23-3-2-10-32-27(23)31)17-34-26(24)29(39-28)40-11-13-43-14-12-40/h2-10,15-17H,11-14H2,1H3,(H,35,41)(H2,33,36,38,42).

What are the key properties of N-[4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]phenyl]acetamide?

N-[4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]phenyl]acetamide has a molecular weight of 579.60 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]phenyl]acetamide is sourced from PubChem (CID 67515041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).