4-[6-chloro-8-fluoro-2-methoxy-4-(3-methoxyazepan-1-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine

C30H40ClFN6O2S — CID 164878854

About 4-[6-chloro-8-fluoro-2-methoxy-4-(3-methoxyazepan-1-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine

4-[6-chloro-8-fluoro-2-methoxy-4-(3-methoxyazepan-1-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine (PubChem CID 164878854) has the molecular formula C30H40ClFN6O2S and a molecular weight of 603.21 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-2-methoxy-4-(3-methoxyazepan-1-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 4-[6-chloro-8-fluoro-2-methoxy-4-(3-methoxyazepan-1-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine
• PubChem CID: 164878854
• Molecular Formula: C30H40ClFN6O2S
• Molecular Weight: 603.21 g/mol
• Exact Mass: 602.26
• IUPAC Name: 4-[6-chloro-8-fluoro-2-methoxy-4-(3-methoxyazepan-1-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine
• SMILES: CC.CN1CCCC1.COc1nc(N2CCCCC(OC)C2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C23H23ClFN5O2S.C5H11N.C2H6/c1-31-12-6-3-4-9-30(11-12)21-14-10-15(24)17(18(25)20(14)28-23(29-21)32-2)13-7-5-8-16-19(13)27-22(26)33-16;1-6-4-2-3-5-6;1-2/h5,7-8,10,12H,3-4,6,9,11H2,1-2H3,(H2,26,27);2-5H2,1H3;1-2H3
• InChIKey: PTDJXJMLDYPNBH-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.21
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[6-chloro-8-fluoro-2-methoxy-4-(3-methoxyazepan-1-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine (CID 164878854) is 4-[6-chloro-8-fluoro-2-methoxy-4-(3-methoxyazepan-1-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine.

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

The canonical SMILES for 4-[6-chloro-8-fluoro-2-methoxy-4-(3-methoxyazepan-1-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine is CC.CN1CCCC1.COc1nc(N2CCCCC(OC)C2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1.

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

The InChIKey is PTDJXJMLDYPNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2S.C5H11N.C2H6/c1-31-12-6-3-4-9-30(11-12)21-14-10-15(24)17(18(25)20(14)28-23(29-21)32-2)13-7-5-8-16-19(13)27-22(26)33-16;1-6-4-2-3-5-6;1-2/h5,7-8,10,12H,3-4,6,9,11H2,1-2H3,(H2,26,27);2-5H2,1H3;1-2H3.

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

4-[6-chloro-8-fluoro-2-methoxy-4-(3-methoxyazepan-1-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine has a molecular weight of 603.21 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-8-fluoro-2-methoxy-4-(3-methoxyazepan-1-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine is sourced from PubChem (CID 164878854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).