3-(diethylaminomethyl)benzene-1,2-diamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate

C55H56N14O2 — CID 157220683

About 3-(diethylaminomethyl)benzene-1,2-diamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate

3-(diethylaminomethyl)benzene-1,2-diamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate (PubChem CID 157220683) has the molecular formula C55H56N14O2 and a molecular weight of 945.15 g/mol. Its IUPAC name is 3-(diethylaminomethyl)benzene-1,2-diamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 3-(diethylaminomethyl)benzene-1,2-diamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
• PubChem CID: 157220683
• Molecular Formula: C55H56N14O2
• Molecular Weight: 945.15 g/mol
• Exact Mass: 944.47
• IUPAC Name: 3-(diethylaminomethyl)benzene-1,2-diamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
• SMILES: CCN(CC)Cc1cccc(N)c1N.CCN(CC)Cc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12.COC(=O)c1[nH]nc2ncc(-c3cncc4ccccc34)cc12
• InChI: InChI=1S/C27H25N7.C17H12N4O2.C11H19N3/c1-3-34(4-2)16-18-9-7-11-23-24(18)31-27(30-23)25-21-12-19(14-29-26(21)33-32-25)22-15-28-13-17-8-5-6-10-20(17)22;1-23-17(22)15-13-6-11(8-19-16(13)21-20-15)14-9-18-7-10-4-2-3-5-12(10)14;1-3-14(4-2)8-9-6-5-7-10(12)11(9)13/h5-15H,3-4,16H2,1-2H3,(H,30,31)(H,29,32,33);2-9H,1H3,(H,19,20,21);5-7H,3-4,8,12-13H2,1-2H3
• InChIKey: ASYLFXCHXIZHDS-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 222.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.15
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)benzene-1,2-diamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The IUPAC name of 3-(diethylaminomethyl)benzene-1,2-diamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate (CID 157220683) is 3-(diethylaminomethyl)benzene-1,2-diamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

What is the SMILES notation for 3-(diethylaminomethyl)benzene-1,2-diamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The canonical SMILES for 3-(diethylaminomethyl)benzene-1,2-diamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate is CCN(CC)Cc1cccc(N)c1N.CCN(CC)Cc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12.COC(=O)c1[nH]nc2ncc(-c3cncc4ccccc34)cc12.

What is the InChIKey of 3-(diethylaminomethyl)benzene-1,2-diamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The InChIKey is ASYLFXCHXIZHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7.C17H12N4O2.C11H19N3/c1-3-34(4-2)16-18-9-7-11-23-24(18)31-27(30-23)25-21-12-19(14-29-26(21)33-32-25)22-15-28-13-17-8-5-6-10-20(17)22;1-23-17(22)15-13-6-11(8-19-16(13)21-20-15)14-9-18-7-10-4-2-3-5-12(10)14;1-3-14(4-2)8-9-6-5-7-10(12)11(9)13/h5-15H,3-4,16H2,1-2H3,(H,30,31)(H,29,32,33);2-9H,1H3,(H,19,20,21);5-7H,3-4,8,12-13H2,1-2H3.

What are the key properties of 3-(diethylaminomethyl)benzene-1,2-diamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

3-(diethylaminomethyl)benzene-1,2-diamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 945.15 g/mol, XLogP of 10.21, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diethylaminomethyl)benzene-1,2-diamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 157220683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).