4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide

C21H24Cl3N7O2 — CID 121253198

About 4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide

4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253198) has the molecular formula C21H24Cl3N7O2 and a molecular weight of 512.83 g/mol. Its IUPAC name is 4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121253198
• Molecular Formula: C21H24Cl3N7O2
• Molecular Weight: 512.83 g/mol
• Exact Mass: 511.11
• IUPAC Name: 4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
• SMILES: CC(O)CNc1ncc2nc(Nc3c(Cl)cc(Cl)cc3Cl)n(C3CCC(C(N)=O)CC3)c2n1
• InChI: InChI=1S/C21H24Cl3N7O2/c1-10(32)8-26-20-27-9-16-19(30-20)31(13-4-2-11(3-5-13)18(25)33)21(28-16)29-17-14(23)6-12(22)7-15(17)24/h6-7,9-11,13,32H,2-5,8H2,1H3,(H2,25,33)(H,28,29)(H,26,27,30)
• InChIKey: GHGKBNAWZDSHEF-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 130.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.83
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121253198) is 4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is CC(O)CNc1ncc2nc(Nc3c(Cl)cc(Cl)cc3Cl)n(C3CCC(C(N)=O)CC3)c2n1.

What is the InChIKey of 4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

The InChIKey is GHGKBNAWZDSHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl3N7O2/c1-10(32)8-26-20-27-9-16-19(30-20)31(13-4-2-11(3-5-13)18(25)33)21(28-16)29-17-14(23)6-12(22)7-15(17)24/h6-7,9-11,13,32H,2-5,8H2,1H3,(H2,25,33)(H,28,29)(H,26,27,30).

What are the key properties of 4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 512.83 g/mol, XLogP of 4.54, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).