2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride

C₂₉H₄₂Cl₃F₃N₈ — CID 18002096

About 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride (PubChem CID 18002096) has the molecular formula C₂₉H₄₂Cl₃F₃N₈ and a molecular weight of 666.06 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride.

Molecular Properties

• Compound Name: 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride
• PubChem CID: 18002096
• Molecular Formula: C₂₉H₄₂Cl₃F₃N₈
• Molecular Weight: 666.06 g/mol
• Exact Mass: 664.26
• IUPAC Name: 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride
• SMILES: Cl.Cl.Cl.NC1CCC(Nc2nc(NN3CCC(Cc4ccccc4C(F)(F)F)CC3)c3ncn(C4CCCC4)c3n2)CC1
• InChI: InChI=1S/C29H39F3N8.3ClH/c30-29(31,32)24-8-4-1-5-20(24)17-19-13-15-39(16-14-19)38-26-25-27(40(18-34-25)23-6-2-3-7-23)37-28(36-26)35-22-11-9-21(33)10-12-22;;;/h1,4-5,8,18-19,21-23H,2-3,6-7,9-17,33H2,(H2,35,36,37,38);3*1H
• InChIKey: PYBFILWUQFKKEK-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 96.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.06
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride?

The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride (CID 18002096) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride.

What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride?

The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride is Cl.Cl.Cl.NC1CCC(Nc2nc(NN3CCC(Cc4ccccc4C(F)(F)F)CC3)c3ncn(C4CCCC4)c3n2)CC1.

What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride?

The InChIKey is PYBFILWUQFKKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N8.3ClH/c30-29(31,32)24-8-4-1-5-20(24)17-19-13-15-39(16-14-19)38-26-25-27(40(18-34-25)23-6-2-3-7-23)37-28(36-26)35-22-11-9-21(33)10-12-22;;;/h1,4-5,8,18-19,21-23H,2-3,6-7,9-17,33H2,(H2,35,36,37,38);3*1H.

What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride?

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride has a molecular weight of 666.06 g/mol, XLogP of 7.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride is sourced from PubChem (CID 18002096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18002096 — identifiers, structure, computed properties (public domain)

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