4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C26H26FN5S — CID 42909662

About 4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 42909662) has the molecular formula C26H26FN5S and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 42909662
• Molecular Formula: C26H26FN5S
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.19
• IUPAC Name: 4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: CC1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(c5ccccc5F)CC4)c23)C1
• InChI: InChI=1S/C26H26FN5S/c1-17-8-9-19-22(15-17)33-26-23(19)25(29-24(30-26)18-5-4-10-28-16-18)32-13-11-31(12-14-32)21-7-3-2-6-20(21)27/h2-7,10,16-17H,8-9,11-15H2,1H3
• InChIKey: TXBQMFYPQQWGFF-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 45.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 42909662) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CC1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(c5ccccc5F)CC4)c23)C1.

What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is TXBQMFYPQQWGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5S/c1-17-8-9-19-22(15-17)33-26-23(19)25(29-24(30-26)18-5-4-10-28-16-18)32-13-11-31(12-14-32)21-7-3-2-6-20(21)27/h2-7,10,16-17H,8-9,11-15H2,1H3.

What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 459.59 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 42909662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).