2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide

C21H24F3N7O3S2 — CID 176963580

About 2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide

2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide (PubChem CID 176963580) has the molecular formula C21H24F3N7O3S2 and a molecular weight of 543.60 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide
• PubChem CID: 176963580
• Molecular Formula: C21H24F3N7O3S2
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.13
• IUPAC Name: 2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide
• SMILES: COc1nc(NS(=O)CC(F)(F)F)ccc1Oc1nc(C)sc1-c1ccnc(NC2CCCNC2)n1
• InChI: InChI=1S/C21H24F3N7O3S2/c1-12-27-19(17(35-12)14-7-9-26-20(29-14)28-13-4-3-8-25-10-13)34-15-5-6-16(30-18(15)33-2)31-36(32)11-21(22,23)24/h5-7,9,13,25H,3-4,8,10-11H2,1-2H3,(H,30,31)(H,26,28,29)
• InChIKey: XJGCJAGYMQIDNN-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 123.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide?

The IUPAC name of 2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide (CID 176963580) is 2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide?

The canonical SMILES for 2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide is COc1nc(NS(=O)CC(F)(F)F)ccc1Oc1nc(C)sc1-c1ccnc(NC2CCCNC2)n1.

What is the InChIKey of 2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide?

The InChIKey is XJGCJAGYMQIDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O3S2/c1-12-27-19(17(35-12)14-7-9-26-20(29-14)28-13-4-3-8-25-10-13)34-15-5-6-16(30-18(15)33-2)31-36(32)11-21(22,23)24/h5-7,9,13,25H,3-4,8,10-11H2,1-2H3,(H,30,31)(H,26,28,29).

What are the key properties of 2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide?

2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide has a molecular weight of 543.60 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide is sourced from PubChem (CID 176963580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).