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)

C23H30F6N8O5 — CID 154890466

IUPAC4-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)nc(N2CCC(Cn3cc(CN4CCNC(=O)C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N8O.2C2HF3O2/c1-14-9-15(2)22-19(21-14)26-6-3-16(4-7-26)10-27-12-17(23-24-27)11-25-8-5-20-18(28)13-25;2*3-2(4,5)1(6)7/h9,12,16H,3-8,10-11,13H2,1-2H3,(H,20,28);2*(H,6,7)
InChIKeyXDPDEFOHICHENR-UHFFFAOYSA-N
MW612.53 g/mol
LogP1.80
Rot. Bonds5

About 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)

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) (PubChem CID 154890466) has the molecular formula C23H30F6N8O5 and a molecular weight of 612.53 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name4-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890466
Molecular FormulaC23H30F6N8O5
Molecular Weight612.53 g/mol
Exact Mass612.22
IUPAC Name4-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)nc(N2CCC(Cn3cc(CN4CCNC(=O)C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N8O.2C2HF3O2/c1-14-9-15(2)22-19(21-14)26-6-3-16(4-7-26)10-27-12-17(23-24-27)11-25-8-5-20-18(28)13-25;2*3-2(4,5)1(6)7/h9,12,16H,3-8,10-11,13H2,1-2H3,(H,20,28);2*(H,6,7)
InChIKeyXDPDEFOHICHENR-UHFFFAOYSA-N
XLogP1.80
TPSA166.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.53
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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) with MolForge

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Related Compounds

2-[[3-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-ethylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid
CID 137633110
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3S)-3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]ethanone
CID 154878103
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
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
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
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
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-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154903021
N-[[5-(piperidin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154903541
N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(2-methylimidazol-1-yl)propanamide;2,2,2-trifluoroacetic acid
CID 154924538
2-[[3-[4-[6-Amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]amino]acetic acid
CID 134166601
4-[(1-{[1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2-piperazinone bis(trifluoroacetate)
CID 70770094

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1cc(C)nc(N2CCC(Cn3cc(CN4CCNC(=O)C4)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-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XDPDEFOHICHENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N8O.2C2HF3O2/c1-14-9-15(2)22-19(21-14)26-6-3-16(4-7-26)10-27-12-17(23-24-27)11-25-8-5-20-18(28)13-25;2*3-2(4,5)1(6)7/h9,12,16H,3-8,10-11,13H2,1-2H3,(H,20,28);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 612.53 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 154890466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).