4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

C99H98F12N24O11 — CID 161101118

About 4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 161101118) has the molecular formula C99H98F12N24O11 and a molecular weight of 2028.01 g/mol. Its IUPAC name is 4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
• PubChem CID: 161101118
• Molecular Formula: C99H98F12N24O11
• Molecular Weight: 2028.01 g/mol
• Exact Mass: 2026.77
• IUPAC Name: 4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
• SMILES: COc1ccc(-c2nc(N)c3ncn(CCCCOC(=O)NCc4cccc(C(F)(F)F)c4)c3n2)cc1.COc1cccc(-c2nc(N)c3ncn(CCCCOC(=O)NCc4cccc(C(F)(F)F)c4)c3n2)c1.COc1ccccc1-c1nc(N)c2ncn(CCCCOC(=O)NCc3cccc(C(F)(F)F)c3)c2n1.Nc1nc(-c2ccccc2)nc2c1ncn2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/3C25H25F3N6O3.C24H23F3N6O2/c1-36-19-9-5-7-17(13-19)22-32-21(29)20-23(33-22)34(15-31-20)10-2-3-11-37-24(35)30-14-16-6-4-8-18(12-16)25(26,27)28;1-36-19-10-3-2-9-18(19)22-32-21(29)20-23(33-22)34(15-31-20)11-4-5-12-37-24(35)30-14-16-7-6-8-17(13-16)25(26,27)28;1-36-19-9-7-17(8-10-19)22-32-21(29)20-23(33-22)34(15-31-20)11-2-3-12-37-24(35)30-14-16-5-4-6-18(13-16)25(26,27)28;25-24(26,27)18-10-6-7-16(13-18)14-29-23(34)35-12-5-4-11-33-15-30-19-20(28)31-21(32-22(19)33)17-8-2-1-3-9-17/h4-9,12-13,15H,2-3,10-11,14H2,1H3,(H,30,35)(H2,29,32,33);2-3,6-10,13,15H,4-5,11-12,14H2,1H3,(H,30,35)(H2,29,32,33);4-10,13,15H,2-3,11-12,14H2,1H3,(H,30,35)(H2,29,32,33);1-3,6-10,13,15H,4-5,11-12,14H2,(H,29,34)(H2,28,31,32)
• InChIKey: UIKYMHLICXQZFR-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 459.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2028.01
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?

The IUPAC name of 4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (CID 161101118) is 4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.

What is the SMILES notation for 4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?

The canonical SMILES for 4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is COc1ccc(-c2nc(N)c3ncn(CCCCOC(=O)NCc4cccc(C(F)(F)F)c4)c3n2)cc1.COc1cccc(-c2nc(N)c3ncn(CCCCOC(=O)NCc4cccc(C(F)(F)F)c4)c3n2)c1.COc1ccccc1-c1nc(N)c2ncn(CCCCOC(=O)NCc3cccc(C(F)(F)F)c3)c2n1.Nc1nc(-c2ccccc2)nc2c1ncn2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?

The InChIKey is UIKYMHLICXQZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H25F3N6O3.C24H23F3N6O2/c1-36-19-9-5-7-17(13-19)22-32-21(29)20-23(33-22)34(15-31-20)10-2-3-11-37-24(35)30-14-16-6-4-8-18(12-16)25(26,27)28;1-36-19-10-3-2-9-18(19)22-32-21(29)20-23(33-22)34(15-31-20)11-4-5-12-37-24(35)30-14-16-7-6-8-17(13-16)25(26,27)28;1-36-19-9-7-17(8-10-19)22-32-21(29)20-23(33-22)34(15-31-20)11-2-3-12-37-24(35)30-14-16-5-4-6-18(13-16)25(26,27)28;25-24(26,27)18-10-6-7-16(13-18)14-29-23(34)35-12-5-4-11-33-15-30-19-20(28)31-21(32-22(19)33)17-8-2-1-3-9-17/h4-9,12-13,15H,2-3,10-11,14H2,1H3,(H,30,35)(H2,29,32,33);2-3,6-10,13,15H,4-5,11-12,14H2,1H3,(H,30,35)(H2,29,32,33);4-10,13,15H,2-3,11-12,14H2,1H3,(H,30,35)(H2,29,32,33);1-3,6-10,13,15H,4-5,11-12,14H2,(H,29,34)(H2,28,31,32).

What are the key properties of 4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?

4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 2028.01 g/mol, XLogP of 19.23, 35 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 161101118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).