6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine

C22H19Cl2FN6OS — CID 167162168

About 6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine

6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 167162168) has the molecular formula C22H19Cl2FN6OS and a molecular weight of 505.41 g/mol. Its IUPAC name is 6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 167162168
• Molecular Formula: C22H19Cl2FN6OS
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.07
• IUPAC Name: 6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine
• SMILES: COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cc(Cl)cc4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C22H19Cl2FN6OS/c1-32-22-29-19-13(20(30-22)31-7-10-2-3-11(8-31)27-10)6-14(24)16(17(19)25)12-4-9(23)5-15-18(12)28-21(26)33-15/h4-6,10-11,27H,2-3,7-8H2,1H3,(H2,26,28)
• InChIKey: BVXWQIMPSBAOTF-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 89.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine?

The IUPAC name of 6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 167162168) is 6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine is COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cc(Cl)cc4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine?

The InChIKey is BVXWQIMPSBAOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN6OS/c1-32-22-29-19-13(20(30-22)31-7-10-2-3-11(8-31)27-10)6-14(24)16(17(19)25)12-4-9(23)5-15-18(12)28-21(26)33-15/h4-6,10-11,27H,2-3,7-8H2,1H3,(H2,26,28).

What are the key properties of 6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine?

6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 505.41 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 167162168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).