4-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol

C23H27N7O2S — CID 155521618

About 4-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol

4-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol (PubChem CID 155521618) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol.

Molecular Properties

• Compound Name: 4-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol
• PubChem CID: 155521618
• Molecular Formula: C23H27N7O2S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.19
• IUPAC Name: 4-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol
• SMILES: OCCCCNc1nc(Nc2ccc(Oc3nccs3)cc2)c2ncn(C3CCCC3)c2n1
• InChI: InChI=1S/C23H27N7O2S/c31-13-4-3-11-24-22-28-20(19-21(29-22)30(15-26-19)17-5-1-2-6-17)27-16-7-9-18(10-8-16)32-23-25-12-14-33-23/h7-10,12,14-15,17,31H,1-6,11,13H2,(H2,24,27,28,29)
• InChIKey: ROPOQJHLHSKMNN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 110.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol?

The IUPAC name of 4-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol (CID 155521618) is 4-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol.

What is the SMILES notation for 4-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol?

The canonical SMILES for 4-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol is OCCCCNc1nc(Nc2ccc(Oc3nccs3)cc2)c2ncn(C3CCCC3)c2n1.

What is the InChIKey of 4-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol?

The InChIKey is ROPOQJHLHSKMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/c31-13-4-3-11-24-22-28-20(19-21(29-22)30(15-26-19)17-5-1-2-6-17)27-16-7-9-18(10-8-16)32-23-25-12-14-33-23/h7-10,12,14-15,17,31H,1-6,11,13H2,(H2,24,27,28,29).

What are the key properties of 4-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol?

4-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol has a molecular weight of 465.58 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 155521618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).