4-[(3aS,7aS)-5-(pyrimidin-5-ylmethyl)-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

C20H21F3N6S — CID 134364727

About 4-[(3aS,7aS)-5-(pyrimidin-5-ylmethyl)-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-(pyrimidin-5-ylmethyl)-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 134364727) has the molecular formula C20H21F3N6S and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-[(3aS,7aS)-5-(pyrimidin-5-ylmethyl)-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-(pyrimidin-5-ylmethyl)-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: 134364727
• Molecular Formula: C20H21F3N6S
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.15
• IUPAC Name: 4-[(3aS,7aS)-5-(pyrimidin-5-ylmethyl)-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(Cc5cncnc5)C[C@H]4C3)ncnc2s1
• InChI: InChI=1S/C20H21F3N6S/c21-20(22,23)4-16-3-17-18(26-12-27-19(17)30-16)29-9-14-1-2-28(8-15(14)10-29)7-13-5-24-11-25-6-13/h3,5-6,11-12,14-15H,1-2,4,7-10H2/t14-,15+/m1/s1
• InChIKey: DAFMHIPWEGVZNN-CABCVRRESA-N
• XLogP: 3.54
• TPSA: 58.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-5-(pyrimidin-5-ylmethyl)-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-(pyrimidin-5-ylmethyl)-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 134364727) is 4-[(3aS,7aS)-5-(pyrimidin-5-ylmethyl)-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-(pyrimidin-5-ylmethyl)-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-(pyrimidin-5-ylmethyl)-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(Cc5cncnc5)C[C@H]4C3)ncnc2s1.

What is the InChIKey of 4-[(3aS,7aS)-5-(pyrimidin-5-ylmethyl)-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 DAFMHIPWEGVZNN-CABCVRRESA-N. The full InChI is InChI=1S/C20H21F3N6S/c21-20(22,23)4-16-3-17-18(26-12-27-19(17)30-16)29-9-14-1-2-28(8-15(14)10-29)7-13-5-24-11-25-6-13/h3,5-6,11-12,14-15H,1-2,4,7-10H2/t14-,15+/m1/s1.

What are the key properties of 4-[(3aS,7aS)-5-(pyrimidin-5-ylmethyl)-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-(pyrimidin-5-ylmethyl)-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 434.49 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,7aS)-5-(pyrimidin-5-ylmethyl)-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 134364727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).