2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;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

C77H80ClFN32O3 — CID 158257763

About 2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;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

2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;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 (PubChem CID 158257763) has the molecular formula C77H80ClFN32O3 and a molecular weight of 1556.16 g/mol. Its IUPAC name is 2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;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.

Molecular Properties

• Compound Name: 2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;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
• PubChem CID: 158257763
• Molecular Formula: C77H80ClFN32O3
• Molecular Weight: 1556.16 g/mol
• Exact Mass: 1554.68
• IUPAC Name: 2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;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
• 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.OCCn1cnc2c(NCc3ccccc3)nc(F)nc21
• InChI: InChI=1S/2C19H22N8.C14H14FN5O.C13H12N6O2.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;15-14-18-12(16-8-10-4-2-1-3-5-10)11-13(19-14)20(6-7-21)9-17-11;1-18-8-15-10-11(14-7-9-5-3-2-4-6-9)16-13(19(20)21)17-12(10)18;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);1-5,9,21H,6-8H2,(H,16,18,19);2-6,8H,7H2,1H3,(H,14,16,17);1-5,7H,6H2,(H2,14,15,16,17,18)
• InChIKey: GHMLCIFSKMLVID-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 394.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1556.16
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

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 2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;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?

The IUPAC name of 2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;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 (CID 158257763) is 2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;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.

What is the SMILES notation for 2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;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?

The canonical SMILES for 2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;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 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.OCCn1cnc2c(NCc3ccccc3)nc(F)nc21.

What is the InChIKey of 2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;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?

The InChIKey is GHMLCIFSKMLVID-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H22N8.C14H14FN5O.C13H12N6O2.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;15-14-18-12(16-8-10-4-2-1-3-5-10)11-13(19-14)20(6-7-21)9-17-11;1-18-8-15-10-11(14-7-9-5-3-2-4-6-9)16-13(19(20)21)17-12(10)18;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);1-5,9,21H,6-8H2,(H,16,18,19);2-6,8H,7H2,1H3,(H,14,16,17);1-5,7H,6H2,(H2,14,15,16,17,18).

What are the key properties of 2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;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?

2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;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 has a molecular weight of 1556.16 g/mol, XLogP of 11.64, 22 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;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 is sourced from PubChem (CID 158257763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).