3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

C26H32F9N5O6 — CID 118747058

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(Cc2cnc3n2CCN(CCc2ccccc2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5.3C2HF3O2/c1-22-9-11-24(12-10-22)16-19-15-21-20-17-23(13-14-25(19)20)8-7-18-5-3-2-4-6-18;3*3-2(4,5)1(6)7/h2-6,15H,7-14,16-17H2,1H3;3*(H,6,7)
InChIKeyJIEZOKZWBMTDNY-UHFFFAOYSA-N
MW681.55 g/mol
LogP3.59
Rot. Bonds5

About 3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747058) has the molecular formula C26H32F9N5O6 and a molecular weight of 681.55 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747058
Molecular FormulaC26H32F9N5O6
Molecular Weight681.55 g/mol
Exact Mass681.22
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(Cc2cnc3n2CCN(CCc2ccccc2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5.3C2HF3O2/c1-22-9-11-24(12-10-22)16-19-15-21-20-17-23(13-14-25(19)20)8-7-18-5-3-2-4-6-18;3*3-2(4,5)1(6)7/h2-6,15H,7-14,16-17H2,1H3;3*(H,6,7)
InChIKeyJIEZOKZWBMTDNY-UHFFFAOYSA-N
XLogP3.59
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.55
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(4-fluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155859361
3-[(4-methylpiperazin-1-yl)methyl]-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 118747255
2-methyl-4-[[3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155854668
3,5-dimethyl-4-[[3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 171685809
2,2-dimethyl-1-[3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 155875986
7-(pyridin-2-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746706
N-[[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745925
7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155836686
(2-methylfuran-3-yl)-[8-methyl-3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155849378
2-[[8-methyl-3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155845569
3-(furan-2-yl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155850258
N-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 97471245

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (CID 118747058) is 3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is CN1CCN(Cc2cnc3n2CCN(CCc2ccccc2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is JIEZOKZWBMTDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5.3C2HF3O2/c1-22-9-11-24(12-10-22)16-19-15-21-20-17-23(13-14-25(19)20)8-7-18-5-3-2-4-6-18;3*3-2(4,5)1(6)7/h2-6,15H,7-14,16-17H2,1H3;3*(H,6,7).
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 681.55 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).