1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine

C24H23FN4OS — CID 138522763

About 1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine

1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine (PubChem CID 138522763) has the molecular formula C24H23FN4OS and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine
• PubChem CID: 138522763
• Molecular Formula: C24H23FN4OS
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.16
• IUPAC Name: 1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine
• SMILES: NC(COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccccc1F
• InChI: InChI=1S/C24H23FN4OS/c25-19-7-3-1-5-16(19)13-17(26)14-30-23-21-18-6-2-4-8-20(18)31-24(21)29-22(28-23)15-9-11-27-12-10-15/h1,3,5,7,9-12,17H,2,4,6,8,13-14,26H2
• InChIKey: CFOWAWRPFIAPDQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 73.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine?

The IUPAC name of 1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine (CID 138522763) is 1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine.

What is the SMILES notation for 1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine?

The canonical SMILES for 1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine is NC(COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccccc1F.

What is the InChIKey of 1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine?

The InChIKey is CFOWAWRPFIAPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4OS/c25-19-7-3-1-5-16(19)13-17(26)14-30-23-21-18-6-2-4-8-20(18)31-24(21)29-22(28-23)15-9-11-27-12-10-15/h1,3,5,7,9-12,17H,2,4,6,8,13-14,26H2.

What are the key properties of 1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine?

1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine has a molecular weight of 434.54 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine is sourced from PubChem (CID 138522763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).