5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

C20H28F3N7O2 — CID 154888260

IUPAC5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ncc(CN2CCC(n3cc(C4CC4)nn3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N7.C2HF3O2/c1-13(2)21-18-19-9-14(10-20-18)11-24-7-5-16(6-8-24)25-12-17(22-23-25)15-3-4-15;3-2(4,5)1(6)7/h9-10,12-13,15-16H,3-8,11H2,1-2H3,(H,19,20,21);(H,6,7)
InChIKeyDBMCJIBPQSSQAL-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.24
Rot. Bonds6

About 5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 154888260) has the molecular formula C20H28F3N7O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID154888260
Molecular FormulaC20H28F3N7O2
Molecular Weight455.49 g/mol
Exact Mass455.23
IUPAC Name5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ncc(CN2CCC(n3cc(C4CC4)nn3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N7.C2HF3O2/c1-13(2)21-18-19-9-14(10-20-18)11-24-7-5-16(6-8-24)25-12-17(22-23-25)15-3-4-15;3-2(4,5)1(6)7/h9-10,12-13,15-16H,3-8,11H2,1-2H3,(H,19,20,21);(H,6,7)
InChIKeyDBMCJIBPQSSQAL-UHFFFAOYSA-N
XLogP3.24
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-isopropylpyrimidin-4-amine
CID 46995038
5-[[4-(4-Cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid
CID 154884429
5-[[4-(4-Tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid
CID 154885154
1-[[1-[1-(2,5-Dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154885761
5-Methyl-2-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154888460
1-[[1-[(1-Pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154889480
(3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 154890007
2-[1-[1-[4-(Methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154890957
[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
5-Methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154925169
4-(4-Cyclopropyltriazol-1-yl)-1-[(3-ethylimidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154925213

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 154888260) is 5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is CC(C)Nc1ncc(CN2CCC(n3cc(C4CC4)nn3)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DBMCJIBPQSSQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7.C2HF3O2/c1-13(2)21-18-19-9-14(10-20-18)11-24-7-5-16(6-8-24)25-12-17(22-23-25)15-3-4-15;3-2(4,5)1(6)7/h9-10,12-13,15-16H,3-8,11H2,1-2H3,(H,19,20,21);(H,6,7).
What are the key properties of 5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 455.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).