1-[4-[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]piperazine-1-carbonyl]imidazole-2-carbonitrile

C32H28ClF3N10O2S — CID 171773118

About 1-[4-[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]piperazine-1-carbonyl]imidazole-2-carbonitrile

1-[4-[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]piperazine-1-carbonyl]imidazole-2-carbonitrile (PubChem CID 171773118) has the molecular formula C32H28ClF3N10O2S and a molecular weight of 709.16 g/mol. Its IUPAC name is 1-[4-[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]piperazine-1-carbonyl]imidazole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[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]piperazine-1-carbonyl]imidazole-2-carbonitrile
• PubChem CID: 171773118
• Molecular Formula: C32H28ClF3N10O2S
• Molecular Weight: 709.16 g/mol
• Exact Mass: 708.18
• IUPAC Name: 1-[4-[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]piperazine-1-carbonyl]imidazole-2-carbonitrile
• SMILES: N#Cc1nccn1C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C32H28ClF3N10O2S/c33-20-12-19-25(24(36)23(20)18-2-3-21(35)27-26(18)40-29(38)49-27)41-30(48-16-32-4-1-6-45(32)15-17(34)13-32)42-28(19)43-8-10-44(11-9-43)31(47)46-7-5-39-22(46)14-37/h2-3,5,7,12,17H,1,4,6,8-11,13,15-16H2,(H2,38,40)/t17-,32+/m1/s1
• InChIKey: SASIZQUYKHHRGE-IAQAZVPISA-N
• XLogP: 5.23
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.16
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[4-[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]piperazine-1-carbonyl]imidazole-2-carbonitrile?

The IUPAC name of 1-[4-[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]piperazine-1-carbonyl]imidazole-2-carbonitrile (CID 171773118) is 1-[4-[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]piperazine-1-carbonyl]imidazole-2-carbonitrile.

What is the SMILES notation for 1-[4-[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]piperazine-1-carbonyl]imidazole-2-carbonitrile?

The canonical SMILES for 1-[4-[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]piperazine-1-carbonyl]imidazole-2-carbonitrile is N#Cc1nccn1C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[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]piperazine-1-carbonyl]imidazole-2-carbonitrile?

The InChIKey is SASIZQUYKHHRGE-IAQAZVPISA-N. The full InChI is InChI=1S/C32H28ClF3N10O2S/c33-20-12-19-25(24(36)23(20)18-2-3-21(35)27-26(18)40-29(38)49-27)41-30(48-16-32-4-1-6-45(32)15-17(34)13-32)42-28(19)43-8-10-44(11-9-43)31(47)46-7-5-39-22(46)14-37/h2-3,5,7,12,17H,1,4,6,8-11,13,15-16H2,(H2,38,40)/t17-,32+/m1/s1.

What are the key properties of 1-[4-[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]piperazine-1-carbonyl]imidazole-2-carbonitrile?

1-[4-[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]piperazine-1-carbonyl]imidazole-2-carbonitrile has a molecular weight of 709.16 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[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]piperazine-1-carbonyl]imidazole-2-carbonitrile is sourced from PubChem (CID 171773118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).