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

C31H27FN6O4 — CID 149122832

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

1-[3-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-(furan-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 149122832) has the molecular formula C31H27FN6O4 and a molecular weight of 566.59 g/mol. Its IUPAC name is 1-[3-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-(furan-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-(furan-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 149122832
• Molecular Formula: C31H27FN6O4
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.21
• IUPAC Name: 1-[3-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-(furan-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5ccco5)cc4n3)cc2)cc1F
• InChI: InChI=1S/C31H27FN6O4/c1-19(39)15-21-6-9-24(17-25(21)32)35-31(40)34-23-7-4-20(5-8-23)29-36-26-16-22(27-3-2-12-42-27)18-33-28(26)30(37-29)38-10-13-41-14-11-38/h2-9,12,16-18H,10-11,13-15H2,1H3,(H2,34,35,40)
• InChIKey: RAAQTPMURXPIAH-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 122.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-(furan-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea (CID 149122832) is 1-[3-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-(furan-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-[3-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-(furan-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea is CC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5ccco5)cc4n3)cc2)cc1F.

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

The InChIKey is RAAQTPMURXPIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O4/c1-19(39)15-21-6-9-24(17-25(21)32)35-31(40)34-23-7-4-20(5-8-23)29-36-26-16-22(27-3-2-12-42-27)18-33-28(26)30(37-29)38-10-13-41-14-11-38/h2-9,12,16-18H,10-11,13-15H2,1H3,(H2,34,35,40).

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

1-[3-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-(furan-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 566.59 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-(furan-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 149122832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).