4-[[4-morpholin-4-yl-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol

C26H28N8O3S — CID 169246367

About 4-[[4-morpholin-4-yl-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol

4-[[4-morpholin-4-yl-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol (PubChem CID 169246367) has the molecular formula C26H28N8O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is 4-[[4-morpholin-4-yl-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol.

Molecular Properties

• Compound Name: 4-[[4-morpholin-4-yl-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol
• PubChem CID: 169246367
• Molecular Formula: C26H28N8O3S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.20
• IUPAC Name: 4-[[4-morpholin-4-yl-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol
• SMILES: OC12CCC(Nc3nc(Nc4ncc(-c5nnc(-c6ccccc6)o5)s4)cc(N4CCOCC4)n3)(CC1)C2
• InChI: InChI=1S/C26H28N8O3S/c35-26-8-6-25(16-26,7-9-26)31-23-28-19(14-20(30-23)34-10-12-36-13-11-34)29-24-27-15-18(38-24)22-33-32-21(37-22)17-4-2-1-3-5-17/h1-5,14-15,35H,6-13,16H2,(H2,27,28,29,30,31)
• InChIKey: KMCIUMUPPSGXKW-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 134.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[4-morpholin-4-yl-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol?

The IUPAC name of 4-[[4-morpholin-4-yl-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol (CID 169246367) is 4-[[4-morpholin-4-yl-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol.

What is the SMILES notation for 4-[[4-morpholin-4-yl-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol?

The canonical SMILES for 4-[[4-morpholin-4-yl-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol is OC12CCC(Nc3nc(Nc4ncc(-c5nnc(-c6ccccc6)o5)s4)cc(N4CCOCC4)n3)(CC1)C2.

What is the InChIKey of 4-[[4-morpholin-4-yl-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol?

The InChIKey is KMCIUMUPPSGXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3S/c35-26-8-6-25(16-26,7-9-26)31-23-28-19(14-20(30-23)34-10-12-36-13-11-34)29-24-27-15-18(38-24)22-33-32-21(37-22)17-4-2-1-3-5-17/h1-5,14-15,35H,6-13,16H2,(H2,27,28,29,30,31).

What are the key properties of 4-[[4-morpholin-4-yl-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol?

4-[[4-morpholin-4-yl-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol has a molecular weight of 532.63 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-morpholin-4-yl-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol is sourced from PubChem (CID 169246367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).