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]pyrrolidine-1-carbonitrile

C26H25ClF2N8OS — CID 166489946

About 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]pyrrolidine-1-carbonitrile

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]pyrrolidine-1-carbonitrile (PubChem CID 166489946) has the molecular formula C26H25ClF2N8OS and a molecular weight of 571.06 g/mol. Its IUPAC name is 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]pyrrolidine-1-carbonitrile.

Molecular Properties

• Compound Name: 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]pyrrolidine-1-carbonitrile
• PubChem CID: 166489946
• Molecular Formula: C26H25ClF2N8OS
• Molecular Weight: 571.06 g/mol
• Exact Mass: 570.15
• IUPAC Name: 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]pyrrolidine-1-carbonitrile
• SMILES: CN1CCCC1COc1nc(NC2CCN(C#N)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C26H25ClF2N8OS/c1-36-7-2-3-14(36)11-38-26-34-21-16(24(35-26)32-13-6-8-37(10-13)12-30)9-17(27)19(20(21)29)15-4-5-18(28)23-22(15)33-25(31)39-23/h4-5,9,13-14H,2-3,6-8,10-11H2,1H3,(H2,31,33)(H,32,34,35)
• InChIKey: YABKGJDUPCFUKO-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 116.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.06
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]pyrrolidine-1-carbonitrile?

The IUPAC name of 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]pyrrolidine-1-carbonitrile (CID 166489946) is 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]pyrrolidine-1-carbonitrile.

What is the SMILES notation for 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]pyrrolidine-1-carbonitrile?

The canonical SMILES for 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]pyrrolidine-1-carbonitrile is CN1CCCC1COc1nc(NC2CCN(C#N)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 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]pyrrolidine-1-carbonitrile?

The InChIKey is YABKGJDUPCFUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N8OS/c1-36-7-2-3-14(36)11-38-26-34-21-16(24(35-26)32-13-6-8-37(10-13)12-30)9-17(27)19(20(21)29)15-4-5-18(28)23-22(15)33-25(31)39-23/h4-5,9,13-14H,2-3,6-8,10-11H2,1H3,(H2,31,33)(H,32,34,35).

What are the key properties of 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]pyrrolidine-1-carbonitrile?

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]pyrrolidine-1-carbonitrile has a molecular weight of 571.06 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 166489946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).