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

C27H31ClF3N7O2S — CID 164878901

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

4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;3-methoxy-1-methylpyrrolidine (PubChem CID 164878901) has the molecular formula C27H31ClF3N7O2S and a molecular weight of 610.11 g/mol. Its IUPAC name is 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;3-methoxy-1-methylpyrrolidine.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;3-methoxy-1-methylpyrrolidine
• PubChem CID: 164878901
• Molecular Formula: C27H31ClF3N7O2S
• Molecular Weight: 610.11 g/mol
• Exact Mass: 609.19
• IUPAC Name: 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;3-methoxy-1-methylpyrrolidine
• SMILES: COC1CCN(C)C1.COc1nc(N2CCNCC(F)(F)C2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C21H18ClF3N6OS.C6H13NO/c1-32-20-29-17-11(18(30-20)31-6-5-27-8-21(24,25)9-31)7-12(22)14(15(17)23)10-3-2-4-13-16(10)28-19(26)33-13;1-7-4-3-6(5-7)8-2/h2-4,7,27H,5-6,8-9H2,1H3,(H2,26,28);6H,3-5H2,1-2H3
• InChIKey: ULHMJEOUHVXNQI-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.11
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;3-methoxy-1-methylpyrrolidine (CID 164878901) is 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;3-methoxy-1-methylpyrrolidine.

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

The canonical SMILES for 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;3-methoxy-1-methylpyrrolidine is COC1CCN(C)C1.COc1nc(N2CCNCC(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-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;3-methoxy-1-methylpyrrolidine?

The InChIKey is ULHMJEOUHVXNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6OS.C6H13NO/c1-32-20-29-17-11(18(30-20)31-6-5-27-8-21(24,25)9-31)7-12(22)14(15(17)23)10-3-2-4-13-16(10)28-19(26)33-13;1-7-4-3-6(5-7)8-2/h2-4,7,27H,5-6,8-9H2,1H3,(H2,26,28);6H,3-5H2,1-2H3.

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

4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;3-methoxy-1-methylpyrrolidine has a molecular weight of 610.11 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;3-methoxy-1-methylpyrrolidine is sourced from PubChem (CID 164878901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).