1-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-3-[4-(2-oxopropyl)phenyl]urea

C31H27FN8O3 — CID 146904296

About 1-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-3-[4-(2-oxopropyl)phenyl]urea

1-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-3-[4-(2-oxopropyl)phenyl]urea (PubChem CID 146904296) has the molecular formula C31H27FN8O3 and a molecular weight of 578.61 g/mol. Its IUPAC name is 1-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-3-[4-(2-oxopropyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-3-[4-(2-oxopropyl)phenyl]urea
• PubChem CID: 146904296
• Molecular Formula: C31H27FN8O3
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.22
• IUPAC Name: 1-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-3-[4-(2-oxopropyl)phenyl]urea
• SMILES: CC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccnc5F)cc4n3)cn2)cc1
• InChI: InChI=1S/C31H27FN8O3/c1-19(41)15-20-4-7-23(8-5-20)36-31(42)38-26-9-6-21(17-34-26)29-37-25-16-22(24-3-2-10-33-28(24)32)18-35-27(25)30(39-29)40-11-13-43-14-12-40/h2-10,16-18H,11-15H2,1H3,(H2,34,36,38,42)
• InChIKey: AABNVKFTNNBSMY-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 135.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
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 1-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-3-[4-(2-oxopropyl)phenyl]urea?

The IUPAC name of 1-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-3-[4-(2-oxopropyl)phenyl]urea (CID 146904296) is 1-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-3-[4-(2-oxopropyl)phenyl]urea.

What is the SMILES notation for 1-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-3-[4-(2-oxopropyl)phenyl]urea?

The canonical SMILES for 1-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-3-[4-(2-oxopropyl)phenyl]urea is CC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccnc5F)cc4n3)cn2)cc1.

What is the InChIKey of 1-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-3-[4-(2-oxopropyl)phenyl]urea?

The InChIKey is AABNVKFTNNBSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8O3/c1-19(41)15-20-4-7-23(8-5-20)36-31(42)38-26-9-6-21(17-34-26)29-37-25-16-22(24-3-2-10-33-28(24)32)18-35-27(25)30(39-29)40-11-13-43-14-12-40/h2-10,16-18H,11-15H2,1H3,(H2,34,36,38,42).

What are the key properties of 1-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-3-[4-(2-oxopropyl)phenyl]urea?

1-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-3-[4-(2-oxopropyl)phenyl]urea has a molecular weight of 578.61 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-3-[4-(2-oxopropyl)phenyl]urea is sourced from PubChem (CID 146904296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).