2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine

C₂₄H₂₃F₃N₆O₂ — CID 146447716

About 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine

2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146447716) has the molecular formula C₂₄H₂₃F₃N₆O₂ and a molecular weight of 484.48 g/mol. Its IUPAC name is 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 146447716
• Molecular Formula: C₂₄H₂₃F₃N₆O₂
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.18
• IUPAC Name: 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2nn(C3CCCCC3OCc3ccccc3)c(Oc3cc(C(F)(F)F)ccn3)c12
• InChI: InChI=1S/C24H23F3N6O2/c25-24(26,27)16-10-11-29-19(12-16)35-23-20-21(28)30-14-31-22(20)32-33(23)17-8-4-5-9-18(17)34-13-15-6-2-1-3-7-15/h1-3,6-7,10-12,14,17-18H,4-5,8-9,13H2,(H2,28,30,31,32)
• InChIKey: PBQUWKRHXYFUGM-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine (CID 146447716) is 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2nn(C3CCCCC3OCc3ccccc3)c(Oc3cc(C(F)(F)F)ccn3)c12.

What is the InChIKey of 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is PBQUWKRHXYFUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2/c25-24(26,27)16-10-11-29-19(12-16)35-23-20-21(28)30-14-31-22(20)32-33(23)17-8-4-5-9-18(17)34-13-15-6-2-1-3-7-15/h1-3,6-7,10-12,14,17-18H,4-5,8-9,13H2,(H2,28,30,31,32).

What are the key properties of 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?

2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 484.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146447716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146447716 — identifiers, structure, computed properties (public domain)

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