1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)

C19H25F6N7O5 — CID 154885785

IUPAC1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCNCc1cn(CC2CCN(c3cc(OC)ncn3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N7O.2C2HF3O2/c1-16-8-13-10-22(20-19-13)9-12-3-5-21(6-4-12)14-7-15(23-2)18-11-17-14;2*3-2(4,5)1(6)7/h7,10-12,16H,3-6,8-9H2,1-2H3;2*(H,6,7)
InChIKeyZSEQXHUSIHQFMJ-UHFFFAOYSA-N
MW545.44 g/mol
LogP1.98
Rot. Bonds6

About 1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)

1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885785) has the molecular formula C19H25F6N7O5 and a molecular weight of 545.44 g/mol. Its IUPAC name is 1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154885785
Molecular FormulaC19H25F6N7O5
Molecular Weight545.44 g/mol
Exact Mass545.18
IUPAC Name1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCNCc1cn(CC2CCN(c3cc(OC)ncn3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N7O.2C2HF3O2/c1-16-8-13-10-22(20-19-13)9-12-3-5-21(6-4-12)14-7-15(23-2)18-11-17-14;2*3-2(4,5)1(6)7/h7,10-12,16H,3-6,8-9H2,1-2H3;2*(H,6,7)
InChIKeyZSEQXHUSIHQFMJ-UHFFFAOYSA-N
XLogP1.98
TPSA155.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(1-{[1-(6-methoxy-4-pyrimidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol
CID 28854477
1-[1-[[1-(4-Methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid
CID 154886532
4-Methoxy-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154889633
[1-[[1-(6-Methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154890153
4-[4-[[4-(Methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 154890665
1-[7-(6-methoxypyrimidin-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155828613
N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155860036
2-cyclopropyl-N-[[7-(6-methoxypyrimidin-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155860066
[(1-{[1-(6-methoxy-4-pyrimidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]methylamine bis(trifluoroacetate)
CID 29086918
2-[4-[[(6-Methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457910
6-methoxy-N-{1-[(2-methyl-2H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}pyrimidin-4-amine
CID 126888112
6-methoxy-N-{1-[(1-methyl-1H-1,2,3-triazol-5-yl)methyl]piperidin-4-yl}pyrimidin-4-amine
CID 126888169

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid) (CID 154885785) is 1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid) is CNCc1cn(CC2CCN(c3cc(OC)ncn3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZSEQXHUSIHQFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O.2C2HF3O2/c1-16-8-13-10-22(20-19-13)9-12-3-5-21(6-4-12)14-7-15(23-2)18-11-17-14;2*3-2(4,5)1(6)7/h7,10-12,16H,3-6,8-9H2,1-2H3;2*(H,6,7).
What are the key properties of 1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)?
1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.44 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).