4-[[4-(4-methoxypiperidin-1-yl)-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

C27H32N8O3S — CID 169246400

About 4-[[4-(4-methoxypiperidin-1-yl)-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-(4-methoxypiperidin-1-yl)-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 169246400) has the molecular formula C27H32N8O3S and a molecular weight of 548.67 g/mol. Its IUPAC name is 4-[[4-(4-methoxypiperidin-1-yl)-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[4-(4-methoxypiperidin-1-yl)-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 169246400
• Molecular Formula: C27H32N8O3S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.23
• IUPAC Name: 4-[[4-(4-methoxypiperidin-1-yl)-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
• SMILES: COC1CCN(c2cc(Nc3ncc(-c4nnc(-c5ccccc5)o4)s3)nc(NC3CCC(O)CC3)n2)CC1
• InChI: InChI=1S/C27H32N8O3S/c1-37-20-11-13-35(14-12-20)23-15-22(30-26(32-23)29-18-7-9-19(36)10-8-18)31-27-28-16-21(39-27)25-34-33-24(38-25)17-5-3-2-4-6-17/h2-6,15-16,18-20,36H,7-14H2,1H3,(H2,28,29,30,31,32)
• InChIKey: UBSBRKKFBKLBML-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 134.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[[4-(4-methoxypiperidin-1-yl)-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 169246400) is 4-[[4-(4-methoxypiperidin-1-yl)-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

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

The canonical SMILES for 4-[[4-(4-methoxypiperidin-1-yl)-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is COC1CCN(c2cc(Nc3ncc(-c4nnc(-c5ccccc5)o4)s3)nc(NC3CCC(O)CC3)n2)CC1.

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

The InChIKey is UBSBRKKFBKLBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3S/c1-37-20-11-13-35(14-12-20)23-15-22(30-26(32-23)29-18-7-9-19(36)10-8-18)31-27-28-16-21(39-27)25-34-33-24(38-25)17-5-3-2-4-6-17/h2-6,15-16,18-20,36H,7-14H2,1H3,(H2,28,29,30,31,32).

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

4-[[4-(4-methoxypiperidin-1-yl)-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 548.67 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-methoxypiperidin-1-yl)-6-[[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 169246400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).