N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid

C17H26F3N5O5S — CID 155832696

About N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155832696) has the molecular formula C17H26F3N5O5S and a molecular weight of 469.49 g/mol. Its IUPAC name is N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155832696
• Molecular Formula: C17H26F3N5O5S
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.16
• IUPAC Name: N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cnc(NCCC2CCOC23CN(S(=O)(=O)N(C)C)C3)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H25N5O3S.C2HF3O2/c1-12-8-17-14(18-9-12)16-6-4-13-5-7-23-15(13)10-20(11-15)24(21,22)19(2)3;3-2(4,5)1(6)7/h8-9,13H,4-7,10-11H2,1-3H3,(H,16,17,18);(H,6,7)
• InChIKey: WQJMFBBMSQJGHM-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 155832696) is N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid is Cc1cnc(NCCC2CCOC23CN(S(=O)(=O)N(C)C)C3)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is WQJMFBBMSQJGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3S.C2HF3O2/c1-12-8-17-14(18-9-12)16-6-4-13-5-7-23-15(13)10-20(11-15)24(21,22)19(2)3;3-2(4,5)1(6)7/h8-9,13H,4-7,10-11H2,1-3H3,(H,16,17,18);(H,6,7).

What are the key properties of N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid?

N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 469.49 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).