4-[(3aR,7aR)-5-[(6-methoxy-3-pyridinyl)methyl]-3a-methylsulfanyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C23H26F3N5OS2 — CID 134364714

About 4-[(3aR,7aR)-5-[(6-methoxy-3-pyridinyl)methyl]-3a-methylsulfanyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[(3aR,7aR)-5-[(6-methoxy-3-pyridinyl)methyl]-3a-methylsulfanyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134364714) has the molecular formula C23H26F3N5OS2 and a molecular weight of 509.62 g/mol. Its IUPAC name is 4-[(3aR,7aR)-5-[(6-methoxy-3-pyridinyl)methyl]-3a-methylsulfanyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(3aR,7aR)-5-[(6-methoxy-3-pyridinyl)methyl]-3a-methylsulfanyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• PubChem CID: 134364714
• Molecular Formula: C23H26F3N5OS2
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.15
• IUPAC Name: 4-[(3aR,7aR)-5-[(6-methoxy-3-pyridinyl)methyl]-3a-methylsulfanyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• SMILES: COc1ccc(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@]3(SC)C2)cn1
• InChI: InChI=1S/C23H26F3N5OS2/c1-32-19-4-3-15(9-27-19)10-30-6-5-16-11-31(13-22(16,12-30)33-2)20-18-7-17(8-23(24,25)26)34-21(18)29-14-28-20/h3-4,7,9,14,16H,5-6,8,10-13H2,1-2H3/t16-,22-/m1/s1
• InChIKey: MALQGZULQBMWLH-OPAMFIHVSA-N
• XLogP: 4.64
• TPSA: 54.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aR)-5-[(6-methoxy-3-pyridinyl)methyl]-3a-methylsulfanyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The IUPAC name of 4-[(3aR,7aR)-5-[(6-methoxy-3-pyridinyl)methyl]-3a-methylsulfanyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134364714) is 4-[(3aR,7aR)-5-[(6-methoxy-3-pyridinyl)methyl]-3a-methylsulfanyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

What is the SMILES notation for 4-[(3aR,7aR)-5-[(6-methoxy-3-pyridinyl)methyl]-3a-methylsulfanyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The canonical SMILES for 4-[(3aR,7aR)-5-[(6-methoxy-3-pyridinyl)methyl]-3a-methylsulfanyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is COc1ccc(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@]3(SC)C2)cn1.

What is the InChIKey of 4-[(3aR,7aR)-5-[(6-methoxy-3-pyridinyl)methyl]-3a-methylsulfanyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The InChIKey is MALQGZULQBMWLH-OPAMFIHVSA-N. The full InChI is InChI=1S/C23H26F3N5OS2/c1-32-19-4-3-15(9-27-19)10-30-6-5-16-11-31(13-22(16,12-30)33-2)20-18-7-17(8-23(24,25)26)34-21(18)29-14-28-20/h3-4,7,9,14,16H,5-6,8,10-13H2,1-2H3/t16-,22-/m1/s1.

What are the key properties of 4-[(3aR,7aR)-5-[(6-methoxy-3-pyridinyl)methyl]-3a-methylsulfanyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

4-[(3aR,7aR)-5-[(6-methoxy-3-pyridinyl)methyl]-3a-methylsulfanyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 509.62 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,7aR)-5-[(6-methoxy-3-pyridinyl)methyl]-3a-methylsulfanyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134364714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).