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;tris(2,2,2-trifluoroacetic acid)

C24H31F9N6O7 — CID 118747007

IUPAC3,5-dimethyl-4-[[3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCn2c(CN3CCN(C)CC3)cnc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N6O.3C2HF3O2/c1-14-17(15(2)25-20-14)12-23-8-9-24-16(10-19-18(24)13-23)11-22-6-4-21(3)5-7-22;3*3-2(4,5)1(6)7/h10H,4-9,11-13H2,1-3H3;3*(H,6,7)
InChIKeySQTFBWCDQYPPJH-UHFFFAOYSA-N
MW686.53 g/mol
LogP3.15
Rot. Bonds4

About 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;tris(2,2,2-trifluoroacetic acid)

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;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747007) has the molecular formula C24H31F9N6O7 and a molecular weight of 686.53 g/mol. Its IUPAC name is 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;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3,5-dimethyl-4-[[3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747007
Molecular FormulaC24H31F9N6O7
Molecular Weight686.53 g/mol
Exact Mass686.21
IUPAC Name3,5-dimethyl-4-[[3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCn2c(CN3CCN(C)CC3)cnc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N6O.3C2HF3O2/c1-14-17(15(2)25-20-14)12-23-8-9-24-16(10-19-18(24)13-23)11-22-6-4-21(3)5-7-22;3*3-2(4,5)1(6)7/h10H,4-9,11-13H2,1-3H3;3*(H,6,7)
InChIKeySQTFBWCDQYPPJH-UHFFFAOYSA-N
XLogP3.15
TPSA165.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.53
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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;tris(2,2,2-trifluoroacetic acid) (CID 118747007) is 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;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 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;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 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;tris(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1CCn2c(CN3CCN(C)CC3)cnc2C1.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 3,5-dimethyl-4-[[3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is SQTFBWCDQYPPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O.3C2HF3O2/c1-14-17(15(2)25-20-14)12-23-8-9-24-16(10-19-18(24)13-23)11-22-6-4-21(3)5-7-22;3*3-2(4,5)1(6)7/h10H,4-9,11-13H2,1-3H3;3*(H,6,7).
What are the key properties of 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;tris(2,2,2-trifluoroacetic acid)?
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;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 686.53 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).