4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide

C23H26Cl3N7O2 — CID 121254227

About 4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide

4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254227) has the molecular formula C23H26Cl3N7O2 and a molecular weight of 538.87 g/mol. Its IUPAC name is 4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121254227
• Molecular Formula: C23H26Cl3N7O2
• Molecular Weight: 538.87 g/mol
• Exact Mass: 537.12
• IUPAC Name: 4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1CCC(n2c(Nc3cc(Cl)c(Cl)cc3Cl)nc3cnc(NC4CCOCC4)nc32)CC1
• InChI: InChI=1S/C23H26Cl3N7O2/c24-15-9-17(26)18(10-16(15)25)30-23-31-19-11-28-22(29-13-5-7-35-8-6-13)32-21(19)33(23)14-3-1-12(2-4-14)20(27)34/h9-14H,1-8H2,(H2,27,34)(H,30,31)(H,28,29,32)
• InChIKey: NSJSWODKTQVKEQ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 119.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.87
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121254227) is 4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3cc(Cl)c(Cl)cc3Cl)nc3cnc(NC4CCOCC4)nc32)CC1.

What is the InChIKey of 4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

The InChIKey is NSJSWODKTQVKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl3N7O2/c24-15-9-17(26)18(10-16(15)25)30-23-31-19-11-28-22(29-13-5-7-35-8-6-13)32-21(19)33(23)14-3-1-12(2-4-14)20(27)34/h9-14H,1-8H2,(H2,27,34)(H,30,31)(H,28,29,32).

What are the key properties of 4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 538.87 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).