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

C26H28ClF2N7OS — CID 167161874

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

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)propan-2-yloxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 167161874) has the molecular formula C26H28ClF2N7OS and a molecular weight of 560.07 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)propan-2-yloxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)propan-2-yloxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 167161874
• Molecular Formula: C26H28ClF2N7OS
• Molecular Weight: 560.07 g/mol
• Exact Mass: 559.17
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)propan-2-yloxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: CC(CN(C)C)Oc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C26H28ClF2N7OS/c1-12(9-35(2)3)37-26-33-21-16(24(34-26)36-10-13-4-5-14(11-36)31-13)8-17(27)19(20(21)29)15-6-7-18(28)23-22(15)32-25(30)38-23/h6-8,12-14,31H,4-5,9-11H2,1-3H3,(H2,30,32)
• InChIKey: WMSUFNQJPIEYFV-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.07
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)propan-2-yloxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 167161874) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)propan-2-yloxy]-8-fluoroquinazolin-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-3-yl)-2-[1-(dimethylamino)propan-2-yloxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)propan-2-yloxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is CC(CN(C)C)Oc1nc(N2CC3CCC(C2)N3)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-3-yl)-2-[1-(dimethylamino)propan-2-yloxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is WMSUFNQJPIEYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N7OS/c1-12(9-35(2)3)37-26-33-21-16(24(34-26)36-10-13-4-5-14(11-36)31-13)8-17(27)19(20(21)29)15-6-7-18(28)23-22(15)32-25(30)38-23/h6-8,12-14,31H,4-5,9-11H2,1-3H3,(H2,30,32).

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

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)propan-2-yloxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 560.07 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)propan-2-yloxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 167161874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).