5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide

C29H26F6N6O2 — CID 177344715

About 5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide

5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide (PubChem CID 177344715) has the molecular formula C29H26F6N6O2 and a molecular weight of 604.56 g/mol. Its IUPAC name is 5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 177344715
• Molecular Formula: C29H26F6N6O2
• Molecular Weight: 604.56 g/mol
• Exact Mass: 604.20
• IUPAC Name: 5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide
• SMILES: CNc1nc(-c2cncc(C(F)(F)F)c2)nc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3C(F)(F)F)ccc12
• InChI: InChI=1S/C29H26F6N6O2/c1-27(2,3)26(43)38-12-15-5-8-21(29(33,34)35)20(9-15)25(42)39-18-6-7-19-22(11-18)40-23(41-24(19)36-4)16-10-17(14-37-13-16)28(30,31)32/h5-11,13-14H,12H2,1-4H3,(H,38,43)(H,39,42)(H,36,40,41)
• InChIKey: SGKNFMFREBESIZ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 108.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.56
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide (CID 177344715) is 5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide is CNc1nc(-c2cncc(C(F)(F)F)c2)nc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3C(F)(F)F)ccc12.

What is the InChIKey of 5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide?

The InChIKey is SGKNFMFREBESIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N6O2/c1-27(2,3)26(43)38-12-15-5-8-21(29(33,34)35)20(9-15)25(42)39-18-6-7-19-22(11-18)40-23(41-24(19)36-4)16-10-17(14-37-13-16)28(30,31)32/h5-11,13-14H,12H2,1-4H3,(H,38,43)(H,39,42)(H,36,40,41).

What are the key properties of 5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide?

5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 604.56 g/mol, XLogP of 6.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 177344715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).