4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

C17H24F3N7O3 — CID 154890665

IUPAC4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOCc1cn(CC2CCN(c3cc(C)nc(N)n3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N7O.C2HF3O2/c1-11-7-14(18-15(16)17-11)21-5-3-12(4-6-21)8-22-9-13(10-23-2)19-20-22;3-2(4,5)1(6)7/h7,9,12H,3-6,8,10H2,1-2H3,(H2,16,17,18);(H,6,7)
InChIKeyLWZLRTWXLKAJKF-UHFFFAOYSA-N
MW431.42 g/mol
LogP1.66
Rot. Bonds5

About 4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 154890665) has the molecular formula C17H24F3N7O3 and a molecular weight of 431.42 g/mol. Its IUPAC name is 4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID154890665
Molecular FormulaC17H24F3N7O3
Molecular Weight431.42 g/mol
Exact Mass431.19
IUPAC Name4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOCc1cn(CC2CCN(c3cc(C)nc(N)n3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N7O.C2HF3O2/c1-11-7-14(18-15(16)17-11)21-5-3-12(4-6-21)8-22-9-13(10-23-2)19-20-22;3-2(4,5)1(6)7/h7,9,12H,3-6,8,10H2,1-2H3,(H2,16,17,18);(H,6,7)
InChIKeyLWZLRTWXLKAJKF-UHFFFAOYSA-N
XLogP1.66
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[1-({1-[4-(trifluoromethyl)-2-pyrimidinyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol
CID 28641538
N-tert-butyl-2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-amine
CID 170094311
N-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 136574256
3-[4-(Methoxymethyl)triazol-1-yl]-8-[6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane
CID 145883472
1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154885785
1-[1-[[1-(2-Methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154887432
[1-[[1-[(2-Ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887854
2-[1-[[1-[2-(Dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154888359
[1-[[1-(6-Methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154890153
[1-[[1-(2-Methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154891449
2-[1-[[1-[5,6-Dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154892005
2-[[1-(Piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine;2,2,2-trifluoroacetic acid
CID 167869704

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 154890665) is 4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is COCc1cn(CC2CCN(c3cc(C)nc(N)n3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is LWZLRTWXLKAJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O.C2HF3O2/c1-11-7-14(18-15(16)17-11)21-5-3-12(4-6-21)8-22-9-13(10-23-2)19-20-22;3-2(4,5)1(6)7/h7,9,12H,3-6,8,10H2,1-2H3,(H2,16,17,18);(H,6,7).
What are the key properties of 4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 431.42 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).