2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide

C85H76N20O3 — CID 158538529

About 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide

2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide (PubChem CID 158538529) has the molecular formula C85H76N20O3 and a molecular weight of 1441.78 g/mol. Its IUPAC name is 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide.

Molecular Properties

• Compound Name: 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide
• PubChem CID: 158538529
• Molecular Formula: C85H76N20O3
• Molecular Weight: 1441.78 g/mol
• Exact Mass: 1440.74
• IUPAC Name: 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide
• SMILES: [2H]c1c([2H])c(C(=O)Nc2cc(C)cc(-n3c([2H])cc(C)c3[2H])c2)c([2H])c(Nc2nccc(-c3cccnc3)n2)c1C.[2H]c1c([2H])c(C(=O)Nc2cc(C)cc(-n3c([2H])nc(C)c3[2H])c2)c([2H])c(Nc2nccc(-c3cccnc3)n2)c1C.[2H]c1c([2H])c(C([2H])([2H])[2H])c(Nc2nccc(-c3cccnc3)n2)c([2H])c1C(=O)Nc1cc(C)cc(-n2cnc(C)c2)c1
• InChI: InChI=1S/C29H26N6O.2C28H25N7O/c1-19-9-12-35(18-19)25-14-20(2)13-24(16-25)32-28(36)22-7-6-21(3)27(15-22)34-29-31-11-8-26(33-29)23-5-4-10-30-17-23;2*1-18-11-23(14-24(12-18)35-16-20(3)31-17-35)32-27(36)21-7-6-19(2)26(13-21)34-28-30-10-8-25(33-28)22-5-4-9-29-15-22/h4-18H,1-3H3,(H,32,36)(H,31,33,34);2*4-17H,1-3H3,(H,32,36)(H,30,33,34)/i6D,7D,12D,15D,18D;6D,7D,13D,16D,17D;2D3,6D,7D,13D
• InChIKey: HOFRKCOFFSEAQN-XJUXUSKNSA-N
• XLogP: 17.54
• TPSA: 279.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1441.78
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide?

The IUPAC name of 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide (CID 158538529) is 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide.

What is the SMILES notation for 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide?

The canonical SMILES for 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide is [2H]c1c([2H])c(C(=O)Nc2cc(C)cc(-n3c([2H])cc(C)c3[2H])c2)c([2H])c(Nc2nccc(-c3cccnc3)n2)c1C.[2H]c1c([2H])c(C(=O)Nc2cc(C)cc(-n3c([2H])nc(C)c3[2H])c2)c([2H])c(Nc2nccc(-c3cccnc3)n2)c1C.[2H]c1c([2H])c(C([2H])([2H])[2H])c(Nc2nccc(-c3cccnc3)n2)c([2H])c1C(=O)Nc1cc(C)cc(-n2cnc(C)c2)c1.

What is the InChIKey of 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide?

The InChIKey is HOFRKCOFFSEAQN-XJUXUSKNSA-N. The full InChI is InChI=1S/C29H26N6O.2C28H25N7O/c1-19-9-12-35(18-19)25-14-20(2)13-24(16-25)32-28(36)22-7-6-21(3)27(15-22)34-29-31-11-8-26(33-29)23-5-4-10-30-17-23;2*1-18-11-23(14-24(12-18)35-16-20(3)31-17-35)32-27(36)21-7-6-19(2)26(13-21)34-28-30-10-8-25(33-28)22-5-4-9-29-15-22/h4-18H,1-3H3,(H,32,36)(H,31,33,34);2*4-17H,1-3H3,(H,32,36)(H,30,33,34)/i6D,7D,12D,15D,18D;6D,7D,13D,16D,17D;2D3,6D,7D,13D.

What are the key properties of 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide?

2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide has a molecular weight of 1441.78 g/mol, XLogP of 17.54, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide is sourced from PubChem (CID 158538529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).