2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine

C30H36ClF2N9O2S — CID 164904160

About 2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine

2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine (PubChem CID 164904160) has the molecular formula C30H36ClF2N9O2S and a molecular weight of 660.20 g/mol. Its IUPAC name is 2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine
• PubChem CID: 164904160
• Molecular Formula: C30H36ClF2N9O2S
• Molecular Weight: 660.20 g/mol
• Exact Mass: 659.24
• IUPAC Name: 2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine
• SMILES: CN1CCCC1.COc1nc(N(CCC#N)C2CN(C)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.NCC=O
• InChI: InChI=1S/C23H20ClF2N7OS.C5H11N.C2H5NO/c1-32-9-11(10-32)33(7-3-6-27)21-13-8-14(24)16(17(26)18(13)30-23(31-21)34-2)12-4-5-15(25)20-19(12)29-22(28)35-20;1-6-4-2-3-5-6;3-1-2-4/h4-5,8,11H,3,7,9-10H2,1-2H3,(H2,28,29);2-5H2,1H3;2H,1,3H2
• InChIKey: SEIWLICOOFVNCS-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 150.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.20
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine?

The IUPAC name of 2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine (CID 164904160) is 2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine.

What is the SMILES notation for 2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine?

The canonical SMILES for 2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine is CN1CCCC1.COc1nc(N(CCC#N)C2CN(C)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.NCC=O.

What is the InChIKey of 2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine?

The InChIKey is SEIWLICOOFVNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N7OS.C5H11N.C2H5NO/c1-32-9-11(10-32)33(7-3-6-27)21-13-8-14(24)16(17(26)18(13)30-23(31-21)34-2)12-4-5-15(25)20-19(12)29-22(28)35-20;1-6-4-2-3-5-6;3-1-2-4/h4-5,8,11H,3,7,9-10H2,1-2H3,(H2,28,29);2-5H2,1H3;2H,1,3H2.

What are the key properties of 2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine?

2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine has a molecular weight of 660.20 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoacetaldehyde;3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-(1-methylazetidin-3-yl)amino]propanenitrile;1-methylpyrrolidine is sourced from PubChem (CID 164904160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).