5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one

C18H15ClF3N5O3S — CID 90998193

About 5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one

5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one (PubChem CID 90998193) has the molecular formula C18H15ClF3N5O3S and a molecular weight of 473.86 g/mol. Its IUPAC name is 5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one.

Molecular Properties

• Compound Name: 5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one
• PubChem CID: 90998193
• Molecular Formula: C18H15ClF3N5O3S
• Molecular Weight: 473.86 g/mol
• Exact Mass: 473.05
• IUPAC Name: 5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one
• SMILES: Nc1nc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c(NC2CC(CO)C(O)C2=O)n1
• InChI: InChI=1S/C18H15ClF3N5O3S/c19-14-11(16-25-8-4-7(18(20,21)22)1-2-10(8)31-16)15(27-17(23)26-14)24-9-3-6(5-28)12(29)13(9)30/h1-2,4,6,9,12,28-29H,3,5H2,(H3,23,24,26,27)
• InChIKey: NWRLMLGCIFVZAG-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 134.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.86
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one?

The IUPAC name of 5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one (CID 90998193) is 5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one.

What is the SMILES notation for 5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one?

The canonical SMILES for 5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one is Nc1nc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c(NC2CC(CO)C(O)C2=O)n1.

What is the InChIKey of 5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one?

The InChIKey is NWRLMLGCIFVZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O3S/c19-14-11(16-25-8-4-7(18(20,21)22)1-2-10(8)31-16)15(27-17(23)26-14)24-9-3-6(5-28)12(29)13(9)30/h1-2,4,6,9,12,28-29H,3,5H2,(H3,23,24,26,27).

What are the key properties of 5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one?

5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one has a molecular weight of 473.86 g/mol, XLogP of 2.73, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one is sourced from PubChem (CID 90998193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).