4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2R)-2-hydroxycyclohexyl]-methylamino]purin-9-yl]cyclohexane-1-carboxamide

C25H30Cl2FN7O2 — CID 121254537

About 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2R)-2-hydroxycyclohexyl]-methylamino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2R)-2-hydroxycyclohexyl]-methylamino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254537) has the molecular formula C25H30Cl2FN7O2 and a molecular weight of 550.47 g/mol. Its IUPAC name is 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2R)-2-hydroxycyclohexyl]-methylamino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2R)-2-hydroxycyclohexyl]-methylamino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121254537
• Molecular Formula: C25H30Cl2FN7O2
• Molecular Weight: 550.47 g/mol
• Exact Mass: 549.18
• IUPAC Name: 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2R)-2-hydroxycyclohexyl]-methylamino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: CN(c1ncc2nc(Nc3c(F)cc(Cl)cc3Cl)n(C3CCC(C(N)=O)CC3)c2n1)[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C25H30Cl2FN7O2/c1-34(19-4-2-3-5-20(19)36)24-30-12-18-23(33-24)35(15-8-6-13(7-9-15)22(29)37)25(31-18)32-21-16(27)10-14(26)11-17(21)28/h10-13,15,19-20,36H,2-9H2,1H3,(H2,29,37)(H,31,32)/t13?,15?,19-,20+/m0/s1
• InChIKey: VIHXYHYJOGNFIQ-SXWVMDCNSA-N
• XLogP: 4.97
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.47
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2R)-2-hydroxycyclohexyl]-methylamino]purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2R)-2-hydroxycyclohexyl]-methylamino]purin-9-yl]cyclohexane-1-carboxamide (CID 121254537) is 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2R)-2-hydroxycyclohexyl]-methylamino]purin-9-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2R)-2-hydroxycyclohexyl]-methylamino]purin-9-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2R)-2-hydroxycyclohexyl]-methylamino]purin-9-yl]cyclohexane-1-carboxamide is CN(c1ncc2nc(Nc3c(F)cc(Cl)cc3Cl)n(C3CCC(C(N)=O)CC3)c2n1)[C@H]1CCCC[C@H]1O.

What is the InChIKey of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2R)-2-hydroxycyclohexyl]-methylamino]purin-9-yl]cyclohexane-1-carboxamide?

The InChIKey is VIHXYHYJOGNFIQ-SXWVMDCNSA-N. The full InChI is InChI=1S/C25H30Cl2FN7O2/c1-34(19-4-2-3-5-20(19)36)24-30-12-18-23(33-24)35(15-8-6-13(7-9-15)22(29)37)25(31-18)32-21-16(27)10-14(26)11-17(21)28/h10-13,15,19-20,36H,2-9H2,1H3,(H2,29,37)(H,31,32)/t13?,15?,19-,20+/m0/s1.

What are the key properties of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2R)-2-hydroxycyclohexyl]-methylamino]purin-9-yl]cyclohexane-1-carboxamide?

4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2R)-2-hydroxycyclohexyl]-methylamino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 550.47 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2R)-2-hydroxycyclohexyl]-methylamino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).