1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea

C27H34F2N6O2 — CID 171419908

About 1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea

1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea (PubChem CID 171419908) has the molecular formula C27H34F2N6O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
• PubChem CID: 171419908
• Molecular Formula: C27H34F2N6O2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.27
• IUPAC Name: 1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
• SMILES: CC(C)(F)CCNC(=O)Nc1ccc(Nc2ncnc3cc(OCCCN4CCCC4)cc(F)c23)cc1
• InChI: InChI=1S/C27H34F2N6O2/c1-27(2,29)10-11-30-26(36)34-20-8-6-19(7-9-20)33-25-24-22(28)16-21(17-23(24)31-18-32-25)37-15-5-14-35-12-3-4-13-35/h6-9,16-18H,3-5,10-15H2,1-2H3,(H2,30,34,36)(H,31,32,33)
• InChIKey: RRYWFLONYBBNPB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea?

The IUPAC name of 1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea (CID 171419908) is 1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea.

What is the SMILES notation for 1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea?

The canonical SMILES for 1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea is CC(C)(F)CCNC(=O)Nc1ccc(Nc2ncnc3cc(OCCCN4CCCC4)cc(F)c23)cc1.

What is the InChIKey of 1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea?

The InChIKey is RRYWFLONYBBNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O2/c1-27(2,29)10-11-30-26(36)34-20-8-6-19(7-9-20)33-25-24-22(28)16-21(17-23(24)31-18-32-25)37-15-5-14-35-12-3-4-13-35/h6-9,16-18H,3-5,10-15H2,1-2H3,(H2,30,34,36)(H,31,32,33).

What are the key properties of 1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea?

1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea has a molecular weight of 512.61 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 171419908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).