2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine

C₂₈H₃₈F₂N₈ — CID 18001755

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

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine (PubChem CID 18001755) has the molecular formula C₂₈H₃₈F₂N₈ and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine
• PubChem CID: 18001755
• Molecular Formula: C₂₈H₃₈F₂N₈
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.32
• IUPAC Name: 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine
• SMILES: NC1CCC(Nc2nc(NN3CCC(Cc4ccc(F)cc4F)CC3)c3ncn(C4CCCC4)c3n2)CC1
• InChI: InChI=1S/C28H38F2N8/c29-20-6-5-19(24(30)16-20)15-18-11-13-37(14-12-18)36-26-25-27(38(17-32-25)23-3-1-2-4-23)35-28(34-26)33-22-9-7-21(31)8-10-22/h5-6,16-18,21-23H,1-4,7-15,31H2,(H2,33,34,35,36)
• InChIKey: GEXNMEZFWOZDHN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 96.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	5.18
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-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine?

The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine (CID 18001755) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine.

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

The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine is NC1CCC(Nc2nc(NN3CCC(Cc4ccc(F)cc4F)CC3)c3ncn(C4CCCC4)c3n2)CC1.

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

The InChIKey is GEXNMEZFWOZDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N8/c29-20-6-5-19(24(30)16-20)15-18-11-13-37(14-12-18)36-26-25-27(38(17-32-25)23-3-1-2-4-23)35-28(34-26)33-22-9-7-21(31)8-10-22/h5-6,16-18,21-23H,1-4,7-15,31H2,(H2,33,34,35,36).

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

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine has a molecular weight of 524.66 g/mol, XLogP of 5.18, 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-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine is sourced from PubChem (CID 18001755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18001755 — identifiers, structure, computed properties (public domain)

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