3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide

C29H28F3N5O2 — CID 69463377

About 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide

3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 69463377) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 69463377
• Molecular Formula: C29H28F3N5O2
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.22
• IUPAC Name: 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(OC[C@]3(C)CCCN3)cc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
• InChI: InChI=1S/C29H28F3N5O2/c1-17-4-5-19(11-24(17)18-6-7-25-20(10-18)15-34-27(33)37-25)26(38)36-22-12-21(29(30,31)32)13-23(14-22)39-16-28(2)8-3-9-35-28/h4-7,10-15,35H,3,8-9,16H2,1-2H3,(H,36,38)(H2,33,34,37)/t28-/m0/s1
• InChIKey: JQKZTNUVQNVWMI-NDEPHWFRSA-N
• XLogP: 5.98
• TPSA: 102.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide (CID 69463377) is 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(OC[C@]3(C)CCCN3)cc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1.

What is the InChIKey of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JQKZTNUVQNVWMI-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-17-4-5-19(11-24(17)18-6-7-25-20(10-18)15-34-27(33)37-25)26(38)36-22-12-21(29(30,31)32)13-23(14-22)39-16-28(2)8-3-9-35-28/h4-7,10-15,35H,3,8-9,16H2,1-2H3,(H,36,38)(H2,33,34,37)/t28-/m0/s1.

What are the key properties of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?

3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 535.57 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 69463377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).