3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C28H22F3N7O — CID 50995578

About 3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 50995578) has the molecular formula C28H22F3N7O and a molecular weight of 539.59 g/mol. Its IUPAC name is 3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 50995578
• Molecular Formula: C28H22F3N7O
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.25
• IUPAC Name: 3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: [2H]c1nc([2H])c(-c2ccnc(Nc3cc(C(=O)Nc4c([2H])c(-n5cnc(C)c5)c([2H])c(C(F)(F)F)c4[2H])ccc3C([2H])([2H])[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)/i1D3,3D,4D,8D,11D,12D,13D,14D
• InChIKey: HHZIURLSWUIHRB-RVOHHDSBSA-N
• XLogP: 6.36
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 50995578) is 3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is [2H]c1nc([2H])c(-c2ccnc(Nc3cc(C(=O)Nc4c([2H])c(-n5cnc(C)c5)c([2H])c(C(F)(F)F)c4[2H])ccc3C([2H])([2H])[2H])n2)c([2H])c1[2H].

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

The InChIKey is HHZIURLSWUIHRB-RVOHHDSBSA-N. The full InChI is InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)/i1D3,3D,4D,8D,11D,12D,13D,14D.

What are the key properties of 3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 539.59 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 50995578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).