N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine

C89H90ClFN36O3 — CID 157187933

About N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine

N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine (PubChem CID 157187933) has the molecular formula C89H90ClFN36O3 and a molecular weight of 1766.40 g/mol. Its IUPAC name is N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine.

Molecular Properties

• Compound Name: N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine
• PubChem CID: 157187933
• Molecular Formula: C89H90ClFN36O3
• Molecular Weight: 1766.40 g/mol
• Exact Mass: 1764.77
• IUPAC Name: N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine
• SMILES: Cc1cc(N(C)c2nc(NCc3ccccc3)nc3c2cnn3C)nn1C.Cc1cc(Nc2nc(N(C)Cc3ccccc3)nc3c2cnn3C)nn1C.Clc1nc(NCc2ccccc2)c2[nH]cnc2n1.Cn1cnc2c(NCc3ccccc3)nc([N+](=O)[O-])nc21.Cn1cnc2c(NCc3ccccc3)ncnc21.Cn1cnc2c(OCc3ccccc3)nc(F)nc21
• InChI: InChI=1S/2C19H22N8.C13H11FN4O.C13H12N6O2.C13H13N5.C12H10ClN5/c1-13-10-16(24-26(13)3)21-17-15-11-20-27(4)18(15)23-19(22-17)25(2)12-14-8-6-5-7-9-14;1-13-10-16(24-26(13)3)25(2)17-15-12-21-27(4)18(15)23-19(22-17)20-11-14-8-6-5-7-9-14;1-18-8-15-10-11(18)16-13(14)17-12(10)19-7-9-5-3-2-4-6-9;1-18-8-15-10-11(14-7-9-5-3-2-4-6-9)16-13(19(20)21)17-12(10)18;1-18-9-17-11-12(15-8-16-13(11)18)14-7-10-5-3-2-4-6-10;13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h5-11H,12H2,1-4H3,(H,21,22,23,24);5-10,12H,11H2,1-4H3,(H,20,22,23);2-6,8H,7H2,1H3;2-6,8H,7H2,1H3,(H,14,16,17);2-6,8-9H,7H2,1H3,(H,14,15,16);1-5,7H,6H2,(H2,14,15,16,17,18)
• InChIKey: APIOISLGCINMSY-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 427.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1766.40
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine?

The IUPAC name of N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine (CID 157187933) is N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine.

What is the SMILES notation for N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine?

The canonical SMILES for N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine is Cc1cc(N(C)c2nc(NCc3ccccc3)nc3c2cnn3C)nn1C.Cc1cc(Nc2nc(N(C)Cc3ccccc3)nc3c2cnn3C)nn1C.Clc1nc(NCc2ccccc2)c2[nH]cnc2n1.Cn1cnc2c(NCc3ccccc3)nc([N+](=O)[O-])nc21.Cn1cnc2c(NCc3ccccc3)ncnc21.Cn1cnc2c(OCc3ccccc3)nc(F)nc21.

What is the InChIKey of N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine?

The InChIKey is APIOISLGCINMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H22N8.C13H11FN4O.C13H12N6O2.C13H13N5.C12H10ClN5/c1-13-10-16(24-26(13)3)21-17-15-11-20-27(4)18(15)23-19(22-17)25(2)12-14-8-6-5-7-9-14;1-13-10-16(24-26(13)3)25(2)17-15-12-21-27(4)18(15)23-19(22-17)20-11-14-8-6-5-7-9-14;1-18-8-15-10-11(18)16-13(14)17-12(10)19-7-9-5-3-2-4-6-9;1-18-8-15-10-11(14-7-9-5-3-2-4-6-9)16-13(19(20)21)17-12(10)18;1-18-9-17-11-12(15-8-16-13(11)18)14-7-10-5-3-2-4-6-10;13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h5-11H,12H2,1-4H3,(H,21,22,23,24);5-10,12H,11H2,1-4H3,(H,20,22,23);2-6,8H,7H2,1H3;2-6,8H,7H2,1H3,(H,14,16,17);2-6,8-9H,7H2,1H3,(H,14,15,16);1-5,7H,6H2,(H2,14,15,16,17,18).

What are the key properties of N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine?

N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine has a molecular weight of 1766.40 g/mol, XLogP of 14.13, 23 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine is sourced from PubChem (CID 157187933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).