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

C26H23F2N7O3S — CID 164903906

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

2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]ethanone (PubChem CID 164903906) has the molecular formula C26H23F2N7O3S and a molecular weight of 551.58 g/mol. Its IUPAC name is 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 164903906
• Molecular Formula: C26H23F2N7O3S
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.16
• IUPAC Name: 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]ethanone
• SMILES: COc1nc(N2CCN(C(=O)CN)CC2)c2cc(-c3ccoc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C26H23F2N7O3S/c1-37-26-32-21-16(24(33-26)35-7-5-34(6-8-35)18(36)11-29)10-15(13-4-9-38-12-13)19(20(21)28)14-2-3-17(27)23-22(14)31-25(30)39-23/h2-4,9-10,12H,5-8,11,29H2,1H3,(H2,30,31)
• InChIKey: LWKUNOKSDDNGST-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 136.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]ethanone (CID 164903906) is 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]ethanone is COc1nc(N2CCN(C(=O)CN)CC2)c2cc(-c3ccoc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.

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

The InChIKey is LWKUNOKSDDNGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O3S/c1-37-26-32-21-16(24(33-26)35-7-5-34(6-8-35)18(36)11-29)10-15(13-4-9-38-12-13)19(20(21)28)14-2-3-17(27)23-22(14)31-25(30)39-23/h2-4,9-10,12H,5-8,11,29H2,1H3,(H2,30,31).

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

2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 551.58 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164903906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).