2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide

C28H25N7O — CID 58172763

About 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide

2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58172763) has the molecular formula C28H25N7O and a molecular weight of 484.61 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-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 58172763
• Molecular Formula: C28H25N7O
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.27
• IUPAC Name: 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide
• SMILES: [2H]c1nc([2H])c(-c2ccnc(Nc3c([2H])c(C(=O)Nc4cc(C)cc(-n5c([2H])nc(C)c5[2H])c4)c([2H])c([2H])c3C)n2)c([2H])c1[2H]
• InChI: InChI=1S/C28H25N7O/c1-18-11-23(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/h4-17H,1-3H3,(H,32,36)(H,30,33,34)/i4D,5D,6D,7D,9D,13D,15D,16D,17D
• InChIKey: KVTMDRDZMBVWNC-PUMQZSSWSA-N
• XLogP: 5.65
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide (CID 58172763) is 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]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-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide is [2H]c1nc([2H])c(-c2ccnc(Nc3c([2H])c(C(=O)Nc4cc(C)cc(-n5c([2H])nc(C)c5[2H])c4)c([2H])c([2H])c3C)n2)c([2H])c1[2H].

What is the InChIKey of 2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is KVTMDRDZMBVWNC-PUMQZSSWSA-N. The full InChI is InChI=1S/C28H25N7O/c1-18-11-23(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/h4-17H,1-3H3,(H,32,36)(H,30,33,34)/i4D,5D,6D,7D,9D,13D,15D,16D,17D.

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-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide?

2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 484.61 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58172763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).