4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide

C26H28Cl2FN9O2 — CID 121254455

About 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254455) has the molecular formula C26H28Cl2FN9O2 and a molecular weight of 588.48 g/mol. Its IUPAC name is 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121254455
• Molecular Formula: C26H28Cl2FN9O2
• Molecular Weight: 588.48 g/mol
• Exact Mass: 587.17
• IUPAC Name: 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1CCC(n2c(Nc3c(Cl)cc(F)cc3Cl)nc3cnc(NC4CCC(c5ncno5)CC4)nc32)CC1
• InChI: InChI=1S/C26H28Cl2FN9O2/c27-18-9-15(29)10-19(28)21(18)36-26-35-20-11-31-25(34-16-5-1-14(2-6-16)24-32-12-33-40-24)37-23(20)38(26)17-7-3-13(4-8-17)22(30)39/h9-14,16-17H,1-8H2,(H2,30,39)(H,35,36)(H,31,34,37)
• InChIKey: DGZUNOSIABANRZ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 149.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121254455) is 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(Cl)cc(F)cc3Cl)nc3cnc(NC4CCC(c5ncno5)CC4)nc32)CC1.

What is the InChIKey of 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The InChIKey is DGZUNOSIABANRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN9O2/c27-18-9-15(29)10-19(28)21(18)36-26-35-20-11-31-25(34-16-5-1-14(2-6-16)24-32-12-33-40-24)37-23(20)38(26)17-7-3-13(4-8-17)22(30)39/h9-14,16-17H,1-8H2,(H2,30,39)(H,35,36)(H,31,34,37).

What are the key properties of 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?

4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 588.48 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).