[4-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone

C32H33ClF3N11O2S — CID 171773173

About [4-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone

[4-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 171773173) has the molecular formula C32H33ClF3N11O2S and a molecular weight of 728.21 g/mol. Its IUPAC name is [4-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone
• PubChem CID: 171773173
• Molecular Formula: C32H33ClF3N11O2S
• Molecular Weight: 728.21 g/mol
• Exact Mass: 727.22
• IUPAC Name: [4-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone
• SMILES: Nc1nc2c(-c3c(Cl)cc4c(NCCN5CCN(C(=O)n6cncn6)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C32H33ClF3N11O2S/c33-21-12-20-25(24(36)23(21)19-2-3-22(35)27-26(19)41-29(37)50-27)42-30(49-15-32-4-1-6-46(32)14-18(34)13-32)43-28(20)39-5-7-44-8-10-45(11-9-44)31(48)47-17-38-16-40-47/h2-3,12,16-18H,1,4-11,13-15H2,(H2,37,41)(H,39,42,43)/t18-,32+/m1/s1
• InChIKey: MSABDRGZQGIACQ-CVCYQNGTSA-N
• XLogP: 4.66
• TPSA: 143.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.21
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone?

The IUPAC name of [4-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 171773173) is [4-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone.

What is the SMILES notation for [4-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone?

The canonical SMILES for [4-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone is Nc1nc2c(-c3c(Cl)cc4c(NCCN5CCN(C(=O)n6cncn6)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of [4-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone?

The InChIKey is MSABDRGZQGIACQ-CVCYQNGTSA-N. The full InChI is InChI=1S/C32H33ClF3N11O2S/c33-21-12-20-25(24(36)23(21)19-2-3-22(35)27-26(19)41-29(37)50-27)42-30(49-15-32-4-1-6-46(32)14-18(34)13-32)43-28(20)39-5-7-44-8-10-45(11-9-44)31(48)47-17-38-16-40-47/h2-3,12,16-18H,1,4-11,13-15H2,(H2,37,41)(H,39,42,43)/t18-,32+/m1/s1.

What are the key properties of [4-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone?

[4-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 728.21 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 171773173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).