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

C28H22F3N7O — CID 50997730

IUPAC3-[[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
SMILES[2H]c1nc(Nc2cc(C(=O)Nc3c([2H])c(-n4c([2H])nc(C)c4[2H])c([2H])c(C(F)(F)F)c3[2H])ccc2C)nc(-c2c([2H])nc([2H])c([2H])c2[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)/i3D,4D,7D,8D,9D,11D,12D,13D,14D,15D,16D
InChIKeyHHZIURLSWUIHRB-BWUDZMABSA-N
MW540.59 g/mol
LogP6.36
Rot. Bonds6

About 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

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 (PubChem CID 50997730) has the molecular formula C28H22F3N7O and a molecular weight of 540.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID50997730
Molecular FormulaC28H22F3N7O
Molecular Weight540.59 g/mol
Exact Mass540.25
IUPAC Name3-[[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
SMILES[2H]c1nc(Nc2cc(C(=O)Nc3c([2H])c(-n4c([2H])nc(C)c4[2H])c([2H])c(C(F)(F)F)c3[2H])ccc2C)nc(-c2c([2H])nc([2H])c([2H])c2[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)/i3D,4D,7D,8D,9D,11D,12D,13D,14D,15D,16D
InChIKeyHHZIURLSWUIHRB-BWUDZMABSA-N
XLogP6.36
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
3-[[4,5-dideuterio-6-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide
CID 58172692
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
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
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,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
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
3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 50996651
3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide
CID 58172713
4-methyl-3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-N-[2,4,6-trideuterio-3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]benzamide;4-methyl-3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide;3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide;3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide
CID 158290152

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1nc(Nc2cc(C(=O)Nc3c([2H])c(-n4c([2H])nc(C)c4[2H])c([2H])c(C(F)(F)F)c3[2H])ccc2C)nc(-c2c([2H])nc([2H])c([2H])c2[2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is HHZIURLSWUIHRB-BWUDZMABSA-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)/i3D,4D,7D,8D,9D,11D,12D,13D,14D,15D,16D.
What are the key properties of 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?
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 has a molecular weight of 540.59 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50997730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).