3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C21H24F3N5O4S — CID 76833127

About 3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 76833127) has the molecular formula C21H24F3N5O4S and a molecular weight of 499.52 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• PubChem CID: 76833127
• Molecular Formula: C21H24F3N5O4S
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.15
• IUPAC Name: 3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• SMILES: COc1cccc2sc(-c3c(C)nc(NCC(F)(F)F)nc3NC3CC(CO)C(O)C3O)nc12
• InChI: InChI=1S/C21H24F3N5O4S/c1-9-14(19-28-15-12(33-2)4-3-5-13(15)34-19)18(29-20(26-9)25-8-21(22,23)24)27-11-6-10(7-30)16(31)17(11)32/h3-5,10-11,16-17,30-32H,6-8H2,1-2H3,(H2,25,26,27,29)
• InChIKey: NXZYQZPZEHXPOC-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 132.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The IUPAC name of 3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 76833127) is 3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

What is the SMILES notation for 3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The canonical SMILES for 3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is COc1cccc2sc(-c3c(C)nc(NCC(F)(F)F)nc3NC3CC(CO)C(O)C3O)nc12.

What is the InChIKey of 3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The InChIKey is NXZYQZPZEHXPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O4S/c1-9-14(19-28-15-12(33-2)4-3-5-13(15)34-19)18(29-20(26-9)25-8-21(22,23)24)27-11-6-10(7-30)16(31)17(11)32/h3-5,10-11,16-17,30-32H,6-8H2,1-2H3,(H2,25,26,27,29).

What are the key properties of 3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 499.52 g/mol, XLogP of 2.56, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 76833127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).