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)

C24H32F6N8O5 — CID 154884693

IUPAC4-[[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)
SMILESCc1ncc(C)c(N2CCC(Cn3cc(CN4CCNC(=O)C4C)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N8O.2C2HF3O2/c1-14-10-22-16(3)23-19(14)26-7-4-17(5-8-26)11-28-13-18(24-25-28)12-27-9-6-21-20(29)15(27)2;2*3-2(4,5)1(6)7/h10,13,15,17H,4-9,11-12H2,1-3H3,(H,21,29);2*(H,6,7)
InChIKeyVBBKTCGDFVAEDR-UHFFFAOYSA-N
MW626.56 g/mol
LogP2.19
Rot. Bonds5

About 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)

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) (PubChem CID 154884693) has the molecular formula C24H32F6N8O5 and a molecular weight of 626.56 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name4-[[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)
PubChem CID154884693
Molecular FormulaC24H32F6N8O5
Molecular Weight626.56 g/mol
Exact Mass626.24
IUPAC Name4-[[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)
SMILESCc1ncc(C)c(N2CCC(Cn3cc(CN4CCNC(=O)C4C)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N8O.2C2HF3O2/c1-14-10-22-16(3)23-19(14)26-7-4-17(5-8-26)11-28-13-18(24-25-28)12-27-9-6-21-20(29)15(27)2;2*3-2(4,5)1(6)7/h10,13,15,17H,4-9,11-12H2,1-3H3,(H,21,29);2*(H,6,7)
InChIKeyVBBKTCGDFVAEDR-UHFFFAOYSA-N
XLogP2.19
TPSA166.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.56
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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) with MolForge

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Related Compounds

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]-5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 121246671
(1S)-2,2-difluoro-N-[4-methyl-1-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 175481905
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
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-(3,6-Dimethylpyrazin-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154885794
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
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-(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

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1ncc(C)c(N2CCC(Cn3cc(CN4CCNC(=O)C4C)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is VBBKTCGDFVAEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O.2C2HF3O2/c1-14-10-22-16(3)23-19(14)26-7-4-17(5-8-26)11-28-13-18(24-25-28)12-27-9-6-21-20(29)15(27)2;2*3-2(4,5)1(6)7/h10,13,15,17H,4-9,11-12H2,1-3H3,(H,21,29);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 626.56 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 154884693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).