[1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

C21H28F6N8O5 — CID 154890371

IUPAC[1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNCc1cn(CC2CCCN(c3cc(N4CCOCC4)ncn3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N8O.2C2HF3O2/c18-9-15-12-25(22-21-15)11-14-2-1-3-24(10-14)17-8-16(19-13-20-17)23-4-6-26-7-5-23;2*3-2(4,5)1(6)7/h8,12-14H,1-7,9-11,18H2;2*(H,6,7)
InChIKeyCADASUQQNQTABM-UHFFFAOYSA-N
MW586.49 g/mol
LogP1.55
Rot. Bonds5

About [1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

[1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154890371) has the molecular formula C21H28F6N8O5 and a molecular weight of 586.49 g/mol. Its IUPAC name is [1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890371
Molecular FormulaC21H28F6N8O5
Molecular Weight586.49 g/mol
Exact Mass586.21
IUPAC Name[1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNCc1cn(CC2CCCN(c3cc(N4CCOCC4)ncn3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N8O.2C2HF3O2/c18-9-15-12-25(22-21-15)11-14-2-1-3-24(10-14)17-8-16(19-13-20-17)23-4-6-26-7-5-23;2*3-2(4,5)1(6)7/h8,12-14H,1-7,9-11,18H2;2*(H,6,7)
InChIKeyCADASUQQNQTABM-UHFFFAOYSA-N
XLogP1.55
TPSA172.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.49
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

Methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate
CID 167413182
2-[4-[[2-[[1-(3-Fluoropropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
CID 167413285
4-[4-[4-[[Cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154884544
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
(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
4-[[1-(1-Pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154889426
4-[[1-[[1-(2-Methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154889449
1-[[1-[(1-Pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154889480
5-Methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154889694
4-[[1-(1-Pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154891282

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 154890371) is [1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is NCc1cn(CC2CCCN(c3cc(N4CCOCC4)ncn3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CADASUQQNQTABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N8O.2C2HF3O2/c18-9-15-12-25(22-21-15)11-14-2-1-3-24(10-14)17-8-16(19-13-20-17)23-4-6-26-7-5-23;2*3-2(4,5)1(6)7/h8,12-14H,1-7,9-11,18H2;2*(H,6,7).
What are the key properties of [1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
[1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.49 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154890371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).