2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride

C29H27Cl2F4N5O2 — CID 177344918

About 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride (PubChem CID 177344918) has the molecular formula C29H27Cl2F4N5O2 and a molecular weight of 624.47 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride
• PubChem CID: 177344918
• Molecular Formula: C29H27Cl2F4N5O2
• Molecular Weight: 624.47 g/mol
• Exact Mass: 623.15
• IUPAC Name: 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride
• SMILES: CNc1nc(-c2ccc(C(F)(F)F)cc2F)nc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3Cl)ccc12.Cl
• InChI: InChI=1S/C29H26ClF4N5O2.ClH/c1-28(2,3)27(41)36-14-15-5-10-21(30)20(11-15)26(40)37-17-7-9-19-23(13-17)38-25(39-24(19)35-4)18-8-6-16(12-22(18)31)29(32,33)34;/h5-13H,14H2,1-4H3,(H,36,41)(H,37,40)(H,35,38,39);1H
• InChIKey: NOAZOMCETRSSSH-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.47
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride?

The IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride (CID 177344918) is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride.

What is the SMILES notation for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride?

The canonical SMILES for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride is CNc1nc(-c2ccc(C(F)(F)F)cc2F)nc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3Cl)ccc12.Cl.

What is the InChIKey of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride?

The InChIKey is NOAZOMCETRSSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF4N5O2.ClH/c1-28(2,3)27(41)36-14-15-5-10-21(30)20(11-15)26(40)37-17-7-9-19-23(13-17)38-25(39-24(19)35-4)18-8-6-16(12-22(18)31)29(32,33)34;/h5-13H,14H2,1-4H3,(H,36,41)(H,37,40)(H,35,38,39);1H.

What are the key properties of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride?

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride has a molecular weight of 624.47 g/mol, XLogP of 7.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride is sourced from PubChem (CID 177344918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).