2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol

C26H35ClN4O3 — CID 69161091

About 2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol

2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol (PubChem CID 69161091) has the molecular formula C26H35ClN4O3 and a molecular weight of 487.04 g/mol. Its IUPAC name is 2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
• PubChem CID: 69161091
• Molecular Formula: C26H35ClN4O3
• Molecular Weight: 487.04 g/mol
• Exact Mass: 486.24
• IUPAC Name: 2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
• SMILES: CC(C)(C)C1CCC(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)CC1
• InChI: InChI=1S/C26H35ClN4O3/c1-26(2,3)18-4-7-20(8-5-18)34-23-9-6-19(16-21(23)27)30-25-24-22(28-17-29-25)10-11-31(24)12-14-33-15-13-32/h6,9-11,16-18,20,32H,4-5,7-8,12-15H2,1-3H3,(H,28,29,30)
• InChIKey: IPFKEIDMRWTUES-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 81.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.04
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?

The IUPAC name of 2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol (CID 69161091) is 2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?

The canonical SMILES for 2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol is CC(C)(C)C1CCC(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)CC1.

What is the InChIKey of 2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?

The InChIKey is IPFKEIDMRWTUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O3/c1-26(2,3)18-4-7-20(8-5-18)34-23-9-6-19(16-21(23)27)30-25-24-22(28-17-29-25)10-11-31(24)12-14-33-15-13-32/h6,9-11,16-18,20,32H,4-5,7-8,12-15H2,1-3H3,(H,28,29,30).

What are the key properties of 2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?

2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol has a molecular weight of 487.04 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol is sourced from PubChem (CID 69161091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).