N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide

C27H28ClF2N7O2S — CID 166489720

About N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide

N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide (PubChem CID 166489720) has the molecular formula C27H28ClF2N7O2S and a molecular weight of 588.08 g/mol. Its IUPAC name is N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide
• PubChem CID: 166489720
• Molecular Formula: C27H28ClF2N7O2S
• Molecular Weight: 588.08 g/mol
• Exact Mass: 587.17
• IUPAC Name: N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)CCNc1nc(OCC2CCCN2C)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(Cl)cc12
• InChI: InChI=1S/C27H28ClF2N7O2S/c1-4-19(38)37(3)11-9-32-25-16-12-17(28)20(15-7-8-18(29)24-23(15)33-26(31)40-24)21(30)22(16)34-27(35-25)39-13-14-6-5-10-36(14)2/h4,7-8,12,14H,1,5-6,9-11,13H2,2-3H3,(H2,31,33)(H,32,34,35)
• InChIKey: CDDQRACGMDQTMO-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.08
LogP ≤ 5	4.95
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 N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide?

The IUPAC name of N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide (CID 166489720) is N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide?

The canonical SMILES for N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide is C=CC(=O)N(C)CCNc1nc(OCC2CCCN2C)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(Cl)cc12.

What is the InChIKey of N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide?

The InChIKey is CDDQRACGMDQTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N7O2S/c1-4-19(38)37(3)11-9-32-25-16-12-17(28)20(15-7-8-18(29)24-23(15)33-26(31)40-24)21(30)22(16)34-27(35-25)39-13-14-6-5-10-36(14)2/h4,7-8,12,14H,1,5-6,9-11,13H2,2-3H3,(H2,31,33)(H,32,34,35).

What are the key properties of N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide?

N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide has a molecular weight of 588.08 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 166489720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).