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

C23H32F6N8O4 — CID 154884544

IUPAC4-[4-[4-[[cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cn(C2CCN(c3ccnc(N)n3)CC2)nn1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N8.2C2HF3O2/c1-25(16-5-3-2-4-6-16)13-15-14-27(24-23-15)17-8-11-26(12-9-17)18-7-10-21-19(20)22-18;2*3-2(4,5)1(6)7/h7,10,14,16-17H,2-6,8-9,11-13H2,1H3,(H2,20,21,22);2*(H,6,7)
InChIKeyAGMUMYGAAAJVEW-UHFFFAOYSA-N
MW598.55 g/mol
LogP3.52
Rot. Bonds5

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

4-[4-[4-[[cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154884544) has the molecular formula C23H32F6N8O4 and a molecular weight of 598.55 g/mol. Its IUPAC name is 4-[4-[4-[[cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[4-[4-[[cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154884544
Molecular FormulaC23H32F6N8O4
Molecular Weight598.55 g/mol
Exact Mass598.25
IUPAC Name4-[4-[4-[[cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cn(C2CCN(c3ccnc(N)n3)CC2)nn1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N8.2C2HF3O2/c1-25(16-5-3-2-4-6-16)13-15-14-27(24-23-15)17-8-11-26(12-9-17)18-7-10-21-19(20)22-18;2*3-2(4,5)1(6)7/h7,10,14,16-17H,2-6,8-9,11-13H2,1H3,(H2,20,21,22);2*(H,6,7)
InChIKeyAGMUMYGAAAJVEW-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[4-[[cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]propanoic acid
CID 137648362
2-[[3-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid
CID 137660848
1-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 118965336
tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate
CID 118965443
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
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
(3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154888202
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
2-[4-[2-(2-Methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154888543
4-[[1-(1-Pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154889426

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[4-[4-[[cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 154884544) is 4-[4-[4-[[cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[4-[4-[[cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[4-[4-[[cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is CN(Cc1cn(C2CCN(c3ccnc(N)n3)CC2)nn1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[4-[[cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AGMUMYGAAAJVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8.2C2HF3O2/c1-25(16-5-3-2-4-6-16)13-15-14-27(24-23-15)17-8-11-26(12-9-17)18-7-10-21-19(20)22-18;2*3-2(4,5)1(6)7/h7,10,14,16-17H,2-6,8-9,11-13H2,1H3,(H2,20,21,22);2*(H,6,7).
What are the key properties of 4-[4-[4-[[cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
4-[4-[4-[[cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.55 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154884544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).