1-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methyloxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

C22H23F4N5O3S2 — CID 67193338

About 1-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methyloxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

1-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methyloxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 67193338) has the molecular formula C22H23F4N5O3S2 and a molecular weight of 545.58 g/mol. Its IUPAC name is 1-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methyloxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methyloxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
• PubChem CID: 67193338
• Molecular Formula: C22H23F4N5O3S2
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.12
• IUPAC Name: 1-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methyloxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
• SMILES: CC1(c2nc(-c3cccc(C(CC(F)(F)F)S(N)(=O)=O)c3F)c(-c3ccnc(N)n3)s2)CCOCC1
• InChI: InChI=1S/C22H23F4N5O3S2/c1-21(6-9-34-10-7-21)19-31-17(18(35-19)14-5-8-29-20(27)30-14)13-4-2-3-12(16(13)23)15(36(28,32)33)11-22(24,25)26/h2-5,8,15H,6-7,9-11H2,1H3,(H2,27,29,30)(H2,28,32,33)
• InChIKey: GIIZSFOQQVGRAA-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 134.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methyloxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The IUPAC name of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methyloxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 67193338) is 1-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methyloxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.

What is the SMILES notation for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methyloxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The canonical SMILES for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methyloxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is CC1(c2nc(-c3cccc(C(CC(F)(F)F)S(N)(=O)=O)c3F)c(-c3ccnc(N)n3)s2)CCOCC1.

What is the InChIKey of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methyloxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The InChIKey is GIIZSFOQQVGRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O3S2/c1-21(6-9-34-10-7-21)19-31-17(18(35-19)14-5-8-29-20(27)30-14)13-4-2-3-12(16(13)23)15(36(28,32)33)11-22(24,25)26/h2-5,8,15H,6-7,9-11H2,1H3,(H2,27,29,30)(H2,28,32,33).

What are the key properties of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methyloxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

1-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methyloxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 545.58 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methyloxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 67193338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).