4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

C26H29N5OS — CID 73352604

About 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 73352604) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 73352604
• Molecular Formula: C26H29N5OS
• Molecular Weight: 459.62 g/mol
• Exact Mass: 459.21
• IUPAC Name: 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
• SMILES: CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
• InChI: InChI=1S/C26H29N5OS/c1-2-17-8-13-22-23(15-17)33-26(29-22)31-24-16-20(14-18-6-4-3-5-7-18)28-25(30-24)27-19-9-11-21(32)12-10-19/h3-8,13,15-16,19,21,32H,2,9-12,14H2,1H3,(H2,27,28,29,30,31)
• InChIKey: DPRNXTSMYVCYLJ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 82.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.62
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 73352604) is 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1.

What is the InChIKey of 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?

The InChIKey is DPRNXTSMYVCYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-2-17-8-13-22-23(15-17)33-26(29-22)31-24-16-20(14-18-6-4-3-5-7-18)28-25(30-24)27-19-9-11-21(32)12-10-19/h3-8,13,15-16,19,21,32H,2,9-12,14H2,1H3,(H2,27,28,29,30,31).

What are the key properties of 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?

4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 459.62 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 73352604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).