7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-6-carbonitrile

C33H33F3N8O2S — CID 166489575

About 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-6-carbonitrile

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-6-carbonitrile (PubChem CID 166489575) has the molecular formula C33H33F3N8O2S and a molecular weight of 662.74 g/mol. Its IUPAC name is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-6-carbonitrile.

Molecular Properties

• Compound Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-6-carbonitrile
• PubChem CID: 166489575
• Molecular Formula: C33H33F3N8O2S
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.24
• IUPAC Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-6-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(C#N)cc23)C1C
• InChI: InChI=1S/C33H33F3N8O2S/c1-4-24(45)44-11-8-23(17(44)2)42(3)30-21-12-18(14-37)25(20-6-7-22(35)29-28(20)39-31(38)47-29)26(36)27(21)40-32(41-30)46-16-33-9-5-10-43(33)15-19(34)13-33/h4,6-7,12,17,19,23H,1,5,8-11,13,15-16H2,2-3H3,(H2,38,39)
• InChIKey: ZRBZLPZDMYJYPA-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 124.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-6-carbonitrile?

The IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-6-carbonitrile (CID 166489575) is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-6-carbonitrile.

What is the SMILES notation for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-6-carbonitrile?

The canonical SMILES for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-6-carbonitrile is C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(C#N)cc23)C1C.

What is the InChIKey of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-6-carbonitrile?

The InChIKey is ZRBZLPZDMYJYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O2S/c1-4-24(45)44-11-8-23(17(44)2)42(3)30-21-12-18(14-37)25(20-6-7-22(35)29-28(20)39-31(38)47-29)26(36)27(21)40-32(41-30)46-16-33-9-5-10-43(33)15-19(34)13-33/h4,6-7,12,17,19,23H,1,5,8-11,13,15-16H2,2-3H3,(H2,38,39).

What are the key properties of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-6-carbonitrile?

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-6-carbonitrile has a molecular weight of 662.74 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-6-carbonitrile is sourced from PubChem (CID 166489575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).