6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one

C26H28FN7OS — CID 89446627

About 6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one

6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 89446627) has the molecular formula C26H28FN7OS and a molecular weight of 505.62 g/mol. Its IUPAC name is 6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one
• PubChem CID: 89446627
• Molecular Formula: C26H28FN7OS
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.21
• IUPAC Name: 6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one
• SMILES: Nc1ncnc(N2CCN(C(CN3CCC3)c3ccc4[nH]c(=O)sc4c3)CC2)c1-c1ccc(F)cc1
• InChI: InChI=1S/C26H28FN7OS/c27-19-5-2-17(3-6-19)23-24(28)29-16-30-25(23)34-12-10-33(11-13-34)21(15-32-8-1-9-32)18-4-7-20-22(14-18)36-26(35)31-20/h2-7,14,16,21H,1,8-13,15H2,(H,31,35)(H2,28,29,30)
• InChIKey: URRWCJHKBVTGSL-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 94.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one?

The IUPAC name of 6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one (CID 89446627) is 6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one is Nc1ncnc(N2CCN(C(CN3CCC3)c3ccc4[nH]c(=O)sc4c3)CC2)c1-c1ccc(F)cc1.

What is the InChIKey of 6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one?

The InChIKey is URRWCJHKBVTGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7OS/c27-19-5-2-17(3-6-19)23-24(28)29-16-30-25(23)34-12-10-33(11-13-34)21(15-32-8-1-9-32)18-4-7-20-22(14-18)36-26(35)31-20/h2-7,14,16,21H,1,8-13,15H2,(H,31,35)(H2,28,29,30).

What are the key properties of 6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one?

6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 505.62 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 89446627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).