2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride

C56H82Cl7F3N16 — CID 173291317

About 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride

2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride (PubChem CID 173291317) has the molecular formula C56H82Cl7F3N16 and a molecular weight of 1284.55 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride.

Molecular Properties

• Compound Name: 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride
• PubChem CID: 173291317
• Molecular Formula: C56H82Cl7F3N16
• Molecular Weight: 1284.55 g/mol
• Exact Mass: 1280.47
• IUPAC Name: 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride
• SMILES: Cl.Cl.Cl.Cl.Cl.Cl.NC1CCC(Nc2nc(NN3CCC(Cc4ccc(F)c(F)c4)CC3)c3ncn(C4CCCC4)c3n2)CC1.NC1CCC(Nc2nc(NN3CCC(Cc4ccc(F)cc4Cl)CC3)c3ncn(C4CCCC4)c3n2)CC1
• InChI: InChI=1S/C28H38ClFN8.C28H38F2N8.6ClH/c29-24-16-20(30)6-5-19(24)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;29-23-10-5-19(16-24(23)30)15-18-11-13-37(14-12-18)36-26-25-27(38(17-32-25)22-3-1-2-4-22)35-28(34-26)33-21-8-6-20(31)7-9-21;;;;;;/h5-6,16-18,21-23H,1-4,7-15,31H2,(H2,33,34,35,36);5,10,16-18,20-22H,1-4,6-9,11-15,31H2,(H2,33,34,35,36);6*1H
• InChIKey: RNAIMIZCRMQYPC-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 193.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1284.55
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride?

The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride (CID 173291317) is 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride.

What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride?

The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride is Cl.Cl.Cl.Cl.Cl.Cl.NC1CCC(Nc2nc(NN3CCC(Cc4ccc(F)c(F)c4)CC3)c3ncn(C4CCCC4)c3n2)CC1.NC1CCC(Nc2nc(NN3CCC(Cc4ccc(F)cc4Cl)CC3)c3ncn(C4CCCC4)c3n2)CC1.

What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride?

The InChIKey is RNAIMIZCRMQYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClFN8.C28H38F2N8.6ClH/c29-24-16-20(30)6-5-19(24)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;29-23-10-5-19(16-24(23)30)15-18-11-13-37(14-12-18)36-26-25-27(38(17-32-25)22-3-1-2-4-22)35-28(34-26)33-21-8-6-20(31)7-9-21;;;;;;/h5-6,16-18,21-23H,1-4,7-15,31H2,(H2,33,34,35,36);5,10,16-18,20-22H,1-4,6-9,11-15,31H2,(H2,33,34,35,36);6*1H.

What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride?

2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride has a molecular weight of 1284.55 g/mol, XLogP of 13.41, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride is sourced from PubChem (CID 173291317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).