[4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid

C28H32F5N7O6S2 — CID 87955326

About [4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid

[4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 87955326) has the molecular formula C28H32F5N7O6S2 and a molecular weight of 721.73 g/mol. Its IUPAC name is [4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 87955326
• Molecular Formula: C28H32F5N7O6S2
• Molecular Weight: 721.73 g/mol
• Exact Mass: 721.18
• IUPAC Name: [4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Nc1nc(NC2CCN(S(=O)(=O)c3cnc(OCCN4CCCCC4)nc3)CC2)sc1C(=O)c1c(F)cccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31F2N7O4S2.C2HF3O2/c27-19-5-4-6-20(28)21(19)22(36)23-24(29)33-26(40-23)32-17-7-11-35(12-8-17)41(37,38)18-15-30-25(31-16-18)39-14-13-34-9-2-1-3-10-34;3-2(4,5)1(6)7/h4-6,15-17H,1-3,7-14,29H2,(H,32,33);(H,6,7)
• InChIKey: ZBJAOJMCBVRYIH-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 180.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.73
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 87955326) is [4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid is Nc1nc(NC2CCN(S(=O)(=O)c3cnc(OCCN4CCCCC4)nc3)CC2)sc1C(=O)c1c(F)cccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of [4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is ZBJAOJMCBVRYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O4S2.C2HF3O2/c27-19-5-4-6-20(28)21(19)22(36)23-24(29)33-26(40-23)32-17-7-11-35(12-8-17)41(37,38)18-15-30-25(31-16-18)39-14-13-34-9-2-1-3-10-34;3-2(4,5)1(6)7/h4-6,15-17H,1-3,7-14,29H2,(H,32,33);(H,6,7).

What are the key properties of [4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid?

[4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 721.73 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87955326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).