3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine

C43H47N13O2S — CID 158743592

About 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine

3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine (PubChem CID 158743592) has the molecular formula C43H47N13O2S and a molecular weight of 810.00 g/mol. Its IUPAC name is 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine.

Molecular Properties

• Compound Name: 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine
• PubChem CID: 158743592
• Molecular Formula: C43H47N13O2S
• Molecular Weight: 810.00 g/mol
• Exact Mass: 809.37
• IUPAC Name: 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine
• SMILES: Cc1cc2c(C)nccc2cc1N.Cc1cc2c(N)n[nH]c2cc1O.Cc1cc2c(N)noc2cc1N.Cc1ccc2nc(N)[nH]c2c1.Cc1ccc2sc(N)nc2c1
• InChI: InChI=1S/C11H12N2.2C8H9N3O.C8H9N3.C8H8N2S/c1-7-5-10-8(2)13-4-3-9(10)6-11(7)12;1-4-2-5-6(3-7(4)12)10-11-8(5)9;1-4-2-5-7(3-6(4)9)12-11-8(5)10;1-5-2-3-6-7(4-5)11-8(9)10-6;1-5-2-3-7-6(4-5)10-8(9)11-7/h3-6H,12H2,1-2H3;2-3,12H,1H3,(H3,9,10,11);2-3H,9H2,1H3,(H2,10,11);2-4H,1H3,(H3,9,10,11);2-4H,1H3,(H2,9,10)
• InChIKey: IMPKRQQETDTXFS-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 285.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	810.00
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine?

The IUPAC name of 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine (CID 158743592) is 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine.

What is the SMILES notation for 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine?

The canonical SMILES for 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine is Cc1cc2c(C)nccc2cc1N.Cc1cc2c(N)n[nH]c2cc1O.Cc1cc2c(N)noc2cc1N.Cc1ccc2nc(N)[nH]c2c1.Cc1ccc2sc(N)nc2c1.

What is the InChIKey of 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine?

The InChIKey is IMPKRQQETDTXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.2C8H9N3O.C8H9N3.C8H8N2S/c1-7-5-10-8(2)13-4-3-9(10)6-11(7)12;1-4-2-5-6(3-7(4)12)10-11-8(5)9;1-4-2-5-7(3-6(4)9)12-11-8(5)10;1-5-2-3-6-7(4-5)11-8(9)10-6;1-5-2-3-7-6(4-5)10-8(9)11-7/h3-6H,12H2,1-2H3;2-3,12H,1H3,(H3,9,10,11);2-3H,9H2,1H3,(H2,10,11);2-4H,1H3,(H3,9,10,11);2-4H,1H3,(H2,9,10).

What are the key properties of 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine?

3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine has a molecular weight of 810.00 g/mol, XLogP of 8.53, 0 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine is sourced from PubChem (CID 158743592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).