1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea

C34H32FN5O5 — CID 146750282

About 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea

1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea (PubChem CID 146750282) has the molecular formula C34H32FN5O5 and a molecular weight of 609.66 g/mol. Its IUPAC name is 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea
• PubChem CID: 146750282
• Molecular Formula: C34H32FN5O5
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.24
• IUPAC Name: 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea
• SMILES: CC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5ccc(C(C)O)o5)cc4n3)cc2)c(F)c1
• InChI: InChI=1S/C34H32FN5O5/c1-20(41)17-22-3-10-28(27(35)18-22)38-34(43)36-25-7-4-23(5-8-25)32-37-29-19-24(31-12-11-30(45-31)21(2)42)6-9-26(29)33(39-32)40-13-15-44-16-14-40/h3-12,18-19,21,42H,13-17H2,1-2H3,(H2,36,38,43)
• InChIKey: RNEBYMXWFFTLLZ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 129.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea?

The IUPAC name of 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea (CID 146750282) is 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea?

The canonical SMILES for 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea is CC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5ccc(C(C)O)o5)cc4n3)cc2)c(F)c1.

What is the InChIKey of 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea?

The InChIKey is RNEBYMXWFFTLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O5/c1-20(41)17-22-3-10-28(27(35)18-22)38-34(43)36-25-7-4-23(5-8-25)32-37-29-19-24(31-12-11-30(45-31)21(2)42)6-9-26(29)33(39-32)40-13-15-44-16-14-40/h3-12,18-19,21,42H,13-17H2,1-2H3,(H2,36,38,43).

What are the key properties of 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea?

1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea has a molecular weight of 609.66 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea is sourced from PubChem (CID 146750282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).