2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid

C26H22F5N5O3 — CID 53316472

About 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid (PubChem CID 53316472) has the molecular formula C26H22F5N5O3 and a molecular weight of 547.48 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid
• PubChem CID: 53316472
• Molecular Formula: C26H22F5N5O3
• Molecular Weight: 547.48 g/mol
• Exact Mass: 547.16
• IUPAC Name: 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid
• SMILES: O=C(O)Cn1cnc2c(Oc3c(F)c(F)c(F)c(F)c3F)nc(NCc3ccc(C4CCCCC4)cc3)nc21
• InChI: InChI=1S/C26H22F5N5O3/c27-17-18(28)20(30)23(21(31)19(17)29)39-25-22-24(36(12-33-22)11-16(37)38)34-26(35-25)32-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h6-9,12,14H,1-5,10-11H2,(H,37,38)(H,32,34,35)
• InChIKey: LGNQSTMYRNTUKW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid?

The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid (CID 53316472) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid.

What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid?

The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(Oc3c(F)c(F)c(F)c(F)c3F)nc(NCc3ccc(C4CCCCC4)cc3)nc21.

What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid?

The InChIKey is LGNQSTMYRNTUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N5O3/c27-17-18(28)20(30)23(21(31)19(17)29)39-25-22-24(36(12-33-22)11-16(37)38)34-26(35-25)32-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h6-9,12,14H,1-5,10-11H2,(H,37,38)(H,32,34,35).

What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid?

2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid has a molecular weight of 547.48 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid is sourced from PubChem (CID 53316472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).