1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)

C23H32F6N8O4 — CID 154887156

IUPAC1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)nc(N2CCC(n3cc(CN4CCCNCC4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N8.2C2HF3O2/c1-15-12-16(2)22-19(21-15)26-9-4-18(5-10-26)27-14-17(23-24-27)13-25-8-3-6-20-7-11-25;2*3-2(4,5)1(6)7/h12,14,18,20H,3-11,13H2,1-2H3;2*(H,6,7)
InChIKeyQYNSOFRIYFMELO-UHFFFAOYSA-N
MW598.55 g/mol
LogP2.59
Rot. Bonds4

About 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)

1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887156) has the molecular formula C23H32F6N8O4 and a molecular weight of 598.55 g/mol. Its IUPAC name is 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
PubChem CID154887156
Molecular FormulaC23H32F6N8O4
Molecular Weight598.55 g/mol
Exact Mass598.25
IUPAC Name1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)nc(N2CCC(n3cc(CN4CCCNCC4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N8.2C2HF3O2/c1-15-12-16(2)22-19(21-15)26-9-4-18(5-10-26)27-14-17(23-24-27)13-25-8-3-6-20-7-11-25;2*3-2(4,5)1(6)7/h12,14,18,20H,3-11,13H2,1-2H3;2*(H,6,7)
InChIKeyQYNSOFRIYFMELO-UHFFFAOYSA-N
XLogP2.59
TPSA149.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.55
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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
N-[(6-methyl-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747006
3-[1-[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 154884617
2-[4-[4-(Piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
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
1-[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]methyl]triazol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154887279
2-[4-[2-(3,5-Dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154888065
1-[[1-[(1-Pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154889480
1-[[1-[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154890358
4-[[1-[[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154890466
N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154892231
N-[(6-methyl-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155855291

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (CID 154887156) is 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) is Cc1cc(C)nc(N2CCC(n3cc(CN4CCCNCC4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QYNSOFRIYFMELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8.2C2HF3O2/c1-15-12-16(2)22-19(21-15)26-9-4-18(5-10-26)27-14-17(23-24-27)13-25-8-3-6-20-7-11-25;2*3-2(4,5)1(6)7/h12,14,18,20H,3-11,13H2,1-2H3;2*(H,6,7).
What are the key properties of 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.55 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).