8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine

C106H127Cl2FN32O2 — CID 158814359

About 8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine

8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine (PubChem CID 158814359) has the molecular formula C106H127Cl2FN32O2 and a molecular weight of 1971.31 g/mol. Its IUPAC name is 8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine.

Molecular Properties

• Compound Name: 8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine
• PubChem CID: 158814359
• Molecular Formula: C106H127Cl2FN32O2
• Molecular Weight: 1971.31 g/mol
• Exact Mass: 1969.02
• IUPAC Name: 8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine
• SMILES: CC(C)n1c(Nc2ccc(Cl)nc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(NCCCN4CCN(C)CC4)cc3)nc21.CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(OCCN4CCOCC4)cc3)nc21.CN1CCN(c2ccc(Nc3ncc4nc(Cc5ccc(F)c(Cl)c5)n(C5CCCC5)c4n3)cc2)CC1
• InChI: InChI=1S/C28H31ClFN7.C28H37N9.C26H31N7O2.C24H28ClN9/c1-35-12-14-36(15-13-35)21-9-7-20(8-10-21)32-28-31-18-25-27(34-28)37(22-4-2-3-5-22)26(33-25)17-19-6-11-24(30)23(29)16-19;1-21(2)37-26-25(33-28(37)32-23-8-5-4-6-9-23)20-30-27(34-26)31-24-12-10-22(11-13-24)29-14-7-15-36-18-16-35(3)17-19-36;1-19(2)33-24-23(30-26(33)29-20-6-4-3-5-7-20)18-27-25(31-24)28-21-8-10-22(11-9-21)35-17-14-32-12-15-34-16-13-32;1-16(2)34-22-20(30-24(34)29-18-6-9-21(25)26-14-18)15-27-23(31-22)28-17-4-7-19(8-5-17)33-12-10-32(3)11-13-33/h6-11,16,18,22H,2-5,12-15,17H2,1H3,(H,31,32,34);4-6,8-13,20-21,29H,7,14-19H2,1-3H3,(H,32,33)(H,30,31,34);3-11,18-19H,12-17H2,1-2H3,(H,29,30)(H,27,28,31);4-9,14-16H,10-13H2,1-3H3,(H,29,30)(H,27,28,31)
• InChIKey: IVBSZKANJBXKOV-UHFFFAOYSA-N
• XLogP: 20.06
• TPSA: 324.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 31
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1971.31
LogP ≤ 5	20.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine?

The IUPAC name of 8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine (CID 158814359) is 8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine.

What is the SMILES notation for 8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine?

The canonical SMILES for 8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine is CC(C)n1c(Nc2ccc(Cl)nc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(NCCCN4CCN(C)CC4)cc3)nc21.CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(OCCN4CCOCC4)cc3)nc21.CN1CCN(c2ccc(Nc3ncc4nc(Cc5ccc(F)c(Cl)c5)n(C5CCCC5)c4n3)cc2)CC1.

What is the InChIKey of 8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine?

The InChIKey is IVBSZKANJBXKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7.C28H37N9.C26H31N7O2.C24H28ClN9/c1-35-12-14-36(15-13-35)21-9-7-20(8-10-21)32-28-31-18-25-27(34-28)37(22-4-2-3-5-22)26(33-25)17-19-6-11-24(30)23(29)16-19;1-21(2)37-26-25(33-28(37)32-23-8-5-4-6-9-23)20-30-27(34-26)31-24-12-10-22(11-13-24)29-14-7-15-36-18-16-35(3)17-19-36;1-19(2)33-24-23(30-26(33)29-20-6-4-3-5-7-20)18-27-25(31-24)28-21-8-10-22(11-9-21)35-17-14-32-12-15-34-16-13-32;1-16(2)34-22-20(30-24(34)29-18-6-9-21(25)26-14-18)15-27-23(31-22)28-17-4-7-19(8-5-17)33-12-10-32(3)11-13-33/h6-11,16,18,22H,2-5,12-15,17H2,1H3,(H,31,32,34);4-6,8-13,20-21,29H,7,14-19H2,1-3H3,(H,32,33)(H,30,31,34);3-11,18-19H,12-17H2,1-2H3,(H,29,30)(H,27,28,31);4-9,14-16H,10-13H2,1-3H3,(H,29,30)(H,27,28,31).

What are the key properties of 8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine?

8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine has a molecular weight of 1971.31 g/mol, XLogP of 20.06, 31 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine is sourced from PubChem (CID 158814359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).