3-[4-(dimethylamino)-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]benzamide

C26H23F3N6O2 — CID 90255159

About 3-[4-(dimethylamino)-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]benzamide

3-[4-(dimethylamino)-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 90255159) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-(dimethylamino)-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 90255159
• Molecular Formula: C26H23F3N6O2
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.18
• IUPAC Name: 3-[4-(dimethylamino)-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CNc1nccc(-c2cccnc2Oc2cc(-c3cccc(C(N)=O)c3)cc(C(F)(F)F)c2N(C)C)n1
• InChI: InChI=1S/C26H23F3N6O2/c1-31-25-33-11-9-20(34-25)18-8-5-10-32-24(18)37-21-14-17(15-6-4-7-16(12-15)23(30)36)13-19(26(27,28)29)22(21)35(2)3/h4-14H,1-3H3,(H2,30,36)(H,31,33,34)
• InChIKey: BVPVXLQSUWNTKL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[4-(dimethylamino)-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]benzamide (CID 90255159) is 3-[4-(dimethylamino)-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[4-(dimethylamino)-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[4-(dimethylamino)-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]benzamide is CNc1nccc(-c2cccnc2Oc2cc(-c3cccc(C(N)=O)c3)cc(C(F)(F)F)c2N(C)C)n1.

What is the InChIKey of 3-[4-(dimethylamino)-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is BVPVXLQSUWNTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-31-25-33-11-9-20(34-25)18-8-5-10-32-24(18)37-21-14-17(15-6-4-7-16(12-15)23(30)36)13-19(26(27,28)29)22(21)35(2)3/h4-14H,1-3H3,(H2,30,36)(H,31,33,34).

What are the key properties of 3-[4-(dimethylamino)-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]benzamide?

3-[4-(dimethylamino)-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 508.50 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(dimethylamino)-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 90255159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).