5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine

C27H28F3N7O2S — CID 138479882

About 5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine

5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine (PubChem CID 138479882) has the molecular formula C27H28F3N7O2S and a molecular weight of 571.63 g/mol. Its IUPAC name is 5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine
• PubChem CID: 138479882
• Molecular Formula: C27H28F3N7O2S
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.20
• IUPAC Name: 5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)c3cc(-c4cccc(NSCCCF)c4F)cc(OCCF)c3n2)cn1
• InChI: InChI=1S/C27H28F3N7O2S/c28-5-2-12-40-36-21-4-1-3-19(23(21)30)17-13-20-24(22(14-17)39-9-6-29)34-25(18-15-32-27(31)33-16-18)35-26(20)37-7-10-38-11-8-37/h1,3-4,13-16,36H,2,5-12H2,(H2,31,32,33)
• InChIKey: ZEZRCNXMFHBGEV-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 111.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine?

The IUPAC name of 5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine (CID 138479882) is 5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCOCC3)c3cc(-c4cccc(NSCCCF)c4F)cc(OCCF)c3n2)cn1.

What is the InChIKey of 5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine?

The InChIKey is ZEZRCNXMFHBGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2S/c28-5-2-12-40-36-21-4-1-3-19(23(21)30)17-13-20-24(22(14-17)39-9-6-29)34-25(18-15-32-27(31)33-16-18)35-26(20)37-7-10-38-11-8-37/h1,3-4,13-16,36H,2,5-12H2,(H2,31,32,33).

What are the key properties of 5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine?

5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine has a molecular weight of 571.63 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 138479882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).