5-methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C23H32F6N8O4 — CID 154925169

IUPAC5-methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCC(Cn3cc(CN4CCCCC4)nn3)CC2)nc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N8.2C2HF3O2/c1-15-11-21-19(22-18(15)20)26-9-5-16(6-10-26)12-27-14-17(23-24-27)13-25-7-3-2-4-8-25;2*3-2(4,5)1(6)7/h11,14,16H,2-10,12-13H2,1H3,(H2,20,21,22);2*(H,6,7)
InChIKeyMEXXLSLLBJAXBK-UHFFFAOYSA-N
MW598.55 g/mol
LogP3.13
Rot. Bonds5

About 5-methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

5-methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154925169) has the molecular formula C23H32F6N8O4 and a molecular weight of 598.55 g/mol. Its IUPAC name is 5-methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154925169
Molecular FormulaC23H32F6N8O4
Molecular Weight598.55 g/mol
Exact Mass598.25
IUPAC Name5-methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCC(Cn3cc(CN4CCCCC4)nn3)CC2)nc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N8.2C2HF3O2/c1-15-11-21-19(22-18(15)20)26-9-5-16(6-10-26)12-27-14-17(23-24-27)13-25-7-3-2-4-8-25;2*3-2(4,5)1(6)7/h11,14,16H,2-10,12-13H2,1H3,(H2,20,21,22);2*(H,6,7)
InChIKeyMEXXLSLLBJAXBK-UHFFFAOYSA-N
XLogP3.13
TPSA163.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.55
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[[4-(4-Cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid
CID 154884429
4-[4-[4-[[Cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154884544
4-[[1-[[1-(2,5-Dimethylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]-3-methylpiperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154884693
[1-[1-[(2-Ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154885233
2-[4-[4-(Piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
4-[4-[4-[(3-Methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154885372
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
4-[[1-[(1-Pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid)
CID 154887175
1-[[1-[[1-(3,6-Dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154887289
[1-[[1-[(2-Ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887854
5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 154888260
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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 5-methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CCC(Cn3cc(CN4CCCCC4)nn3)CC2)nc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MEXXLSLLBJAXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8.2C2HF3O2/c1-15-11-21-19(22-18(15)20)26-9-5-16(6-10-26)12-27-14-17(23-24-27)13-25-7-3-2-4-8-25;2*3-2(4,5)1(6)7/h11,14,16H,2-10,12-13H2,1H3,(H2,20,21,22);2*(H,6,7).
What are the key properties of 5-methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
5-methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.55 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154925169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).