3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol

C24H27F3N6O3S — CID 123552747

About 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol

3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol (PubChem CID 123552747) has the molecular formula C24H27F3N6O3S and a molecular weight of 536.58 g/mol. Its IUPAC name is 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol.

Molecular Properties

• Compound Name: 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol
• PubChem CID: 123552747
• Molecular Formula: C24H27F3N6O3S
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.18
• IUPAC Name: 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol
• SMILES: Cc1nc(NCC(F)(F)F)nc(NC2CC3C(N4CCOCC4)C3(O)C2O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C24H27F3N6O3S/c1-12-17(21-31-14-4-2-3-5-16(14)37-21)20(32-22(29-12)28-11-23(25,26)27)30-15-10-13-18(24(13,35)19(15)34)33-6-8-36-9-7-33/h2-5,13,15,18-19,34-35H,6-11H2,1H3,(H2,28,29,30,32)
• InChIKey: ICSJPPCVIFMEBV-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 115.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol?

The IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol (CID 123552747) is 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol.

What is the SMILES notation for 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol?

The canonical SMILES for 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol is Cc1nc(NCC(F)(F)F)nc(NC2CC3C(N4CCOCC4)C3(O)C2O)c1-c1nc2ccccc2s1.

What is the InChIKey of 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol?

The InChIKey is ICSJPPCVIFMEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3S/c1-12-17(21-31-14-4-2-3-5-16(14)37-21)20(32-22(29-12)28-11-23(25,26)27)30-15-10-13-18(24(13,35)19(15)34)33-6-8-36-9-7-33/h2-5,13,15,18-19,34-35H,6-11H2,1H3,(H2,28,29,30,32).

What are the key properties of 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol?

3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol has a molecular weight of 536.58 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol is sourced from PubChem (CID 123552747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).