4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine

C28H34ClF3N6OS2 — CID 164879056

About 4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine

4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine (PubChem CID 164879056) has the molecular formula C28H34ClF3N6OS2 and a molecular weight of 627.20 g/mol. Its IUPAC name is 4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine
• PubChem CID: 164879056
• Molecular Formula: C28H34ClF3N6OS2
• Molecular Weight: 627.20 g/mol
• Exact Mass: 626.19
• IUPAC Name: 4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine
• SMILES: CC.CN1CCCC1.COc1nc(N2CCSCC(F)(F)C2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C21H17ClF3N5OS2.C5H11N.C2H6/c1-31-20-28-17-11(18(29-20)30-5-6-32-9-21(24,25)8-30)7-12(22)14(15(17)23)10-3-2-4-13-16(10)27-19(26)33-13;1-6-4-2-3-5-6;1-2/h2-4,7H,5-6,8-9H2,1H3,(H2,26,27);2-5H2,1H3;1-2H3
• InChIKey: UWNFQLOMVYVODZ-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 80.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.20
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine?

The IUPAC name of 4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine (CID 164879056) is 4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine.

What is the SMILES notation for 4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine?

The canonical SMILES for 4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine is CC.CN1CCCC1.COc1nc(N2CCSCC(F)(F)C2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine?

The InChIKey is UWNFQLOMVYVODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5OS2.C5H11N.C2H6/c1-31-20-28-17-11(18(29-20)30-5-6-32-9-21(24,25)8-30)7-12(22)14(15(17)23)10-3-2-4-13-16(10)27-19(26)33-13;1-6-4-2-3-5-6;1-2/h2-4,7H,5-6,8-9H2,1H3,(H2,26,27);2-5H2,1H3;1-2H3.

What are the key properties of 4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine?

4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine has a molecular weight of 627.20 g/mol, XLogP of 7.22, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine is sourced from PubChem (CID 164879056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).