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

C22H19ClF2N6OS — CID 166103021

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

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 166103021) has the molecular formula C22H19ClF2N6OS and a molecular weight of 488.95 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 166103021
• Molecular Formula: C22H19ClF2N6OS
• Molecular Weight: 488.95 g/mol
• Exact Mass: 488.10
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: COc1nc(N2C3CCC2CNC3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C22H19ClF2N6OS/c1-32-22-29-17-12(20(30-22)31-9-2-3-10(31)8-27-7-9)6-13(23)15(16(17)25)11-4-5-14(24)19-18(11)28-21(26)33-19/h4-6,9-10,27H,2-3,7-8H2,1H3,(H2,26,28)
• InChIKey: AYYIJSBAMGIUDW-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 89.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.95
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 166103021) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is COc1nc(N2C3CCC2CNC3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.

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

The InChIKey is AYYIJSBAMGIUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N6OS/c1-32-22-29-17-12(20(30-22)31-9-2-3-10(31)8-27-7-9)6-13(23)15(16(17)25)11-4-5-14(24)19-18(11)28-21(26)33-19/h4-6,9-10,27H,2-3,7-8H2,1H3,(H2,26,28).

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

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 488.95 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 166103021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).