N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H28F6N4O4S — CID 118745924

About N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745924) has the molecular formula C21H28F6N4O4S and a molecular weight of 546.53 g/mol. Its IUPAC name is N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745924
• Molecular Formula: C21H28F6N4O4S
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.17
• IUPAC Name: N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CCn3c(CN(C)C(C)C)cnc3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H26N4S.2C2HF3O2/c1-13(2)19(4)10-15-9-18-17-12-20(7-8-21(15)17)11-16-6-5-14(3)22-16;2*3-2(4,5)1(6)7/h5-6,9,13H,7-8,10-12H2,1-4H3;2*(H,6,7)
• InChIKey: VPEDNSFPLYGDCW-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 98.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 118745924) is N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCn3c(CN(C)C(C)C)cnc3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VPEDNSFPLYGDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S.2C2HF3O2/c1-13(2)19(4)10-15-9-18-17-12-20(7-8-21(15)17)11-16-6-5-14(3)22-16;2*3-2(4,5)1(6)7/h5-6,9,13H,7-8,10-12H2,1-4H3;2*(H,6,7).

What are the key properties of N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.53 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).