4-[(3aS,7aS)-5-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C24H26F3N5S — CID 134364891

About 4-[(3aS,7aS)-5-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[(3aS,7aS)-5-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134364891) has the molecular formula C24H26F3N5S and a molecular weight of 473.57 g/mol. Its IUPAC name is 4-[(3aS,7aS)-5-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(3aS,7aS)-5-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• PubChem CID: 134364891
• Molecular Formula: C24H26F3N5S
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.19
• IUPAC Name: 4-[(3aS,7aS)-5-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• SMILES: FC(F)(F)Cc1cc2c(N3C[C@H]4CCN(Cc5ccc(C6CC6)nc5)C[C@H]4C3)ncnc2s1
• InChI: InChI=1S/C24H26F3N5S/c25-24(26,27)8-19-7-20-22(29-14-30-23(20)33-19)32-12-17-5-6-31(11-18(17)13-32)10-15-1-4-21(28-9-15)16-2-3-16/h1,4,7,9,14,16-18H,2-3,5-6,8,10-13H2/t17-,18+/m1/s1
• InChIKey: UMSYVZHMAVUOSZ-MSOLQXFVSA-N
• XLogP: 5.03
• TPSA: 45.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-5-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The IUPAC name of 4-[(3aS,7aS)-5-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134364891) is 4-[(3aS,7aS)-5-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

What is the SMILES notation for 4-[(3aS,7aS)-5-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The canonical SMILES for 4-[(3aS,7aS)-5-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is FC(F)(F)Cc1cc2c(N3C[C@H]4CCN(Cc5ccc(C6CC6)nc5)C[C@H]4C3)ncnc2s1.

What is the InChIKey of 4-[(3aS,7aS)-5-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The InChIKey is UMSYVZHMAVUOSZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H26F3N5S/c25-24(26,27)8-19-7-20-22(29-14-30-23(20)33-19)32-12-17-5-6-31(11-18(17)13-32)10-15-1-4-21(28-9-15)16-2-3-16/h1,4,7,9,14,16-18H,2-3,5-6,8,10-13H2/t17-,18+/m1/s1.

What are the key properties of 4-[(3aS,7aS)-5-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

4-[(3aS,7aS)-5-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 473.57 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,7aS)-5-[(6-cyclopropyl-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134364891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).