2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine

C30H32F2N8O3S — CID 164904289

About 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine

2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine (PubChem CID 164904289) has the molecular formula C30H32F2N8O3S and a molecular weight of 622.70 g/mol. Its IUPAC name is 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine
• PubChem CID: 164904289
• Molecular Formula: C30H32F2N8O3S
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.23
• IUPAC Name: 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine
• SMILES: CN1CCCC1.COc1nc(NC2CN(C(=O)CN)C2)c2cc(-c3ccoc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C25H21F2N7O3S.C5H11N/c1-36-25-32-20-15(23(33-25)30-12-8-34(9-12)17(35)7-28)6-14(11-4-5-37-10-11)18(19(20)27)13-2-3-16(26)22-21(13)31-24(29)38-22;1-6-4-2-3-5-6/h2-6,10,12H,7-9,28H2,1H3,(H2,29,31)(H,30,32,33);2-5H2,1H3
• InChIKey: POBUXCAKEXZUOM-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 148.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine?

The IUPAC name of 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine (CID 164904289) is 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine.

What is the SMILES notation for 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine?

The canonical SMILES for 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine is CN1CCCC1.COc1nc(NC2CN(C(=O)CN)C2)c2cc(-c3ccoc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine?

The InChIKey is POBUXCAKEXZUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O3S.C5H11N/c1-36-25-32-20-15(23(33-25)30-12-8-34(9-12)17(35)7-28)6-14(11-4-5-37-10-11)18(19(20)27)13-2-3-16(26)22-21(13)31-24(29)38-22;1-6-4-2-3-5-6/h2-6,10,12H,7-9,28H2,1H3,(H2,29,31)(H,30,32,33);2-5H2,1H3.

What are the key properties of 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine?

2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine has a molecular weight of 622.70 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine is sourced from PubChem (CID 164904289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).