7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one

C22H27F3N6O3S2 — CID 168857276

About 7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one

7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one (PubChem CID 168857276) has the molecular formula C22H27F3N6O3S2 and a molecular weight of 544.63 g/mol. Its IUPAC name is 7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one.

Molecular Properties

• Compound Name: 7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one
• PubChem CID: 168857276
• Molecular Formula: C22H27F3N6O3S2
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.15
• IUPAC Name: 7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one
• SMILES: CCC12CC(N)CN1C(=O)c1cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)sc12
• InChI: InChI=1S/C22H27F3N6O3S2/c1-3-21-9-12(26)11-31(21)19(32)14-8-16(35-18(14)21)17-15(22(23,24)25)10-27-20(29-17)28-13-4-6-30(7-5-13)36(2,33)34/h8,10,12-13H,3-7,9,11,26H2,1-2H3,(H,27,28,29)
• InChIKey: SXNRUMPZQLSOTN-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 121.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one?

The IUPAC name of 7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one (CID 168857276) is 7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one.

What is the SMILES notation for 7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one?

The canonical SMILES for 7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one is CCC12CC(N)CN1C(=O)c1cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)sc12.

What is the InChIKey of 7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one?

The InChIKey is SXNRUMPZQLSOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O3S2/c1-3-21-9-12(26)11-31(21)19(32)14-8-16(35-18(14)21)17-15(22(23,24)25)10-27-20(29-17)28-13-4-6-30(7-5-13)36(2,33)34/h8,10,12-13H,3-7,9,11,26H2,1-2H3,(H,27,28,29).

What are the key properties of 7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one?

7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one has a molecular weight of 544.63 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one is sourced from PubChem (CID 168857276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).