5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid

C19H24F3N9O2 — CID 154886727

IUPAC5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCN(Cc3nccn3C)CC2)nc1-c1ncnn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N9.C2HF3O2/c1-13-10-19-17(22-15(13)16-20-12-21-24(16)3)26-8-6-25(7-9-26)11-14-18-4-5-23(14)2;3-2(4,5)1(6)7/h4-5,10,12H,6-9,11H2,1-3H3;(H,6,7)
InChIKeyNKIQYCHCDQNLPB-UHFFFAOYSA-N
MW467.46 g/mol
LogP1.27
Rot. Bonds4

About 5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid

5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 154886727) has the molecular formula C19H24F3N9O2 and a molecular weight of 467.46 g/mol. Its IUPAC name is 5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID154886727
Molecular FormulaC19H24F3N9O2
Molecular Weight467.46 g/mol
Exact Mass467.20
IUPAC Name5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCN(Cc3nccn3C)CC2)nc1-c1ncnn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N9.C2HF3O2/c1-13-10-19-17(22-15(13)16-20-12-21-24(16)3)26-8-6-25(7-9-26)11-14-18-4-5-23(14)2;3-2(4,5)1(6)7/h4-5,10,12H,6-9,11H2,1-3H3;(H,6,7)
InChIKeyNKIQYCHCDQNLPB-UHFFFAOYSA-N
XLogP1.27
TPSA118.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

6-(1-Methylpyrazol-4-yl)-3-piperazin-1-ylimidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 169783925
N-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 154887784
7-[(1-methylpyrazol-4-yl)methyl]-5-[(4-methylpyrimidin-2-yl)oxymethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155832068
7-(5-Ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155834232
8-methyl-7-[(1-methylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155836719
2-[(4-methylpiperazin-1-yl)methyl]-7-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155843566
3-(1-Methylpyrazol-4-yl)-8-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155844117
7-Ethyl-3-(1-methylpyrazol-4-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155845886
7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155851036
8-[4-(Cyclopropylmethyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155852012
8-(4-Cyclobutylpiperazin-1-yl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155852186
7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155862203

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid (CID 154886727) is 5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCN(Cc3nccn3C)CC2)nc1-c1ncnn1C.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is NKIQYCHCDQNLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N9.C2HF3O2/c1-13-10-19-17(22-15(13)16-20-12-21-24(16)3)26-8-6-25(7-9-26)11-14-18-4-5-23(14)2;3-2(4,5)1(6)7/h4-5,10,12H,6-9,11H2,1-3H3;(H,6,7).
What are the key properties of 5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid?
5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 467.46 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).