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

C28H22F3N7O — CID 50996828

IUPAC2,3,6-trideuterio-N-[3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-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(-n5c([2H])nc(C([2H])([2H])[2H])c5[2H])cc(C(F)(F)F)c4)c([2H])c([2H])c3C)n2)c([2H])c1[2H]
InChIInChI=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)/i2D3,3D,4D,5D,6D,8D,10D,14D,15D,16D
InChIKeyHHZIURLSWUIHRB-IERWRQLVSA-N
MW541.60 g/mol
LogP6.36
Rot. Bonds7

About 2,3,6-trideuterio-N-[3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-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-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 50996828) has the molecular formula C28H22F3N7O and a molecular weight of 541.60 g/mol. Its IUPAC name is 2,3,6-trideuterio-N-[3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2,3,6-trideuterio-N-[3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide
PubChem CID50996828
Molecular FormulaC28H22F3N7O
Molecular Weight541.60 g/mol
Exact Mass541.26
IUPAC Name2,3,6-trideuterio-N-[3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-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(-n5c([2H])nc(C([2H])([2H])[2H])c5[2H])cc(C(F)(F)F)c4)c([2H])c([2H])c3C)n2)c([2H])c1[2H]
InChIInChI=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)/i2D3,3D,4D,5D,6D,8D,10D,14D,15D,16D
InChIKeyHHZIURLSWUIHRB-IERWRQLVSA-N
XLogP6.36
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,3,6-trideuterio-N-[3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

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
2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-5-[[4,5-dideuterio-6-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)benzamide
CID 58172722
N,2,3-trideuterio-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 50997179
3-[[4,5-dideuterio-6-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-methyl-N-[2,4,6-trideuterio-3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 50997730
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
2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide
CID 50996472
N-[3-[5-deuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide
CID 154024534
2,3,6-trideuterio-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 50997546
2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide
CID 50996473
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
2,3,6-trideuterio-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 50997357
3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide
CID 50995030

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trideuterio-N-[3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-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-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide (CID 50996828) is 2,3,6-trideuterio-N-[3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-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-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-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-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-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(-n5c([2H])nc(C([2H])([2H])[2H])c5[2H])cc(C(F)(F)F)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-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is HHZIURLSWUIHRB-IERWRQLVSA-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)/i2D3,3D,4D,5D,6D,8D,10D,14D,15D,16D.
What are the key properties of 2,3,6-trideuterio-N-[3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-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-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 541.60 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 2,3,6-trideuterio-N-[3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 50996828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).