1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C28H28ClF2N7O2S — CID 166489144

About 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166489144) has the molecular formula C28H28ClF2N7O2S and a molecular weight of 600.10 g/mol. Its IUPAC name is 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166489144
• Molecular Formula: C28H28ClF2N7O2S
• Molecular Weight: 600.10 g/mol
• Exact Mass: 599.17
• IUPAC Name: 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2nc(OCC3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C1
• InChI: InChI=1S/C28H28ClF2N7O2S/c1-3-20(39)38-10-8-14(12-38)33-26-17-11-18(29)21(16-6-7-19(30)25-24(16)34-27(32)41-25)22(31)23(17)35-28(36-26)40-13-15-5-4-9-37(15)2/h3,6-7,11,14-15H,1,4-5,8-10,12-13H2,2H3,(H2,32,34)(H,33,35,36)
• InChIKey: LNGZQAKKGKJTFF-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.10
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 166489144) is 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2nc(OCC3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C1.

What is the InChIKey of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is LNGZQAKKGKJTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N7O2S/c1-3-20(39)38-10-8-14(12-38)33-26-17-11-18(29)21(16-6-7-19(30)25-24(16)34-27(32)41-25)22(31)23(17)35-28(36-26)40-13-15-5-4-9-37(15)2/h3,6-7,11,14-15H,1,4-5,8-10,12-13H2,2H3,(H2,32,34)(H,33,35,36).

What are the key properties of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 600.10 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166489144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).