[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid

C₂₅H₁₉F₃N₈O₃ — CID 126622417

About [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid

[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid (PubChem CID 126622417) has the molecular formula C₂₅H₁₉F₃N₈O₃ and a molecular weight of 536.47 g/mol. Its IUPAC name is [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid
• PubChem CID: 126622417
• Molecular Formula: C₂₅H₁₉F₃N₈O₃
• Molecular Weight: 536.47 g/mol
• Exact Mass: 536.15
• IUPAC Name: [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid
• SMILES: COc1ccc(Cn2cnc3c(Nc4ccnc(NC(=O)O)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1
• InChI: InChI=1S/C25H19F3N8O3/c1-39-16-7-5-14(6-8-16)12-36-13-30-20-22(31-15-9-10-29-19(11-15)33-24(37)38)34-21(35-23(20)36)17-3-2-4-18(32-17)25(26,27)28/h2-11,13H,12H2,1H3,(H,37,38)(H2,29,31,33,34,35)
• InChIKey: WJUCBWBOTQBCDY-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 139.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.47
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid?

The IUPAC name of [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid (CID 126622417) is [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid.

What is the SMILES notation for [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid?

The canonical SMILES for [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid is COc1ccc(Cn2cnc3c(Nc4ccnc(NC(=O)O)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.

What is the InChIKey of [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid?

The InChIKey is WJUCBWBOTQBCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N8O3/c1-39-16-7-5-14(6-8-16)12-36-13-30-20-22(31-15-9-10-29-19(11-15)33-24(37)38)34-21(35-23(20)36)17-3-2-4-18(32-17)25(26,27)28/h2-11,13H,12H2,1H3,(H,37,38)(H2,29,31,33,34,35).

What are the key properties of [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid?

[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid has a molecular weight of 536.47 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 126622417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126622417 — identifiers, structure, computed properties (public domain)

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