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

C32H28FN7O3 — CID 148749740

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

1-[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea (PubChem CID 148749740) has the molecular formula C32H28FN7O3 and a molecular weight of 577.62 g/mol. Its IUPAC name is 1-[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea
• PubChem CID: 148749740
• Molecular Formula: C32H28FN7O3
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.22
• IUPAC Name: 1-[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea
• SMILES: CC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccnc5F)cc4n3)cc2)cc1
• InChI: InChI=1S/C32H28FN7O3/c1-20(41)17-21-4-8-24(9-5-21)36-32(42)37-25-10-6-22(7-11-25)30-38-27-18-23(26-3-2-12-34-29(26)33)19-35-28(27)31(39-30)40-13-15-43-16-14-40/h2-12,18-19H,13-17H2,1H3,(H2,36,37,42)
• InChIKey: OELPRZCRAPTQHV-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	5.51
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 1-[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea?

The IUPAC name of 1-[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea (CID 148749740) is 1-[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea is CC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccnc5F)cc4n3)cc2)cc1.

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

The InChIKey is OELPRZCRAPTQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN7O3/c1-20(41)17-21-4-8-24(9-5-21)36-32(42)37-25-10-6-22(7-11-25)30-38-27-18-23(26-3-2-12-34-29(26)33)19-35-28(27)31(39-30)40-13-15-43-16-14-40/h2-12,18-19H,13-17H2,1H3,(H2,36,37,42).

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

1-[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea has a molecular weight of 577.62 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea is sourced from PubChem (CID 148749740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).