2-methoxy-N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine

C97H102N30O6 — CID 159346431

About 2-methoxy-N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine

2-methoxy-N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine (PubChem CID 159346431) has the molecular formula C97H102N30O6 and a molecular weight of 1784.09 g/mol. Its IUPAC name is 2-methoxy-N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine.

Molecular Properties

• Compound Name: 2-methoxy-N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine
• PubChem CID: 159346431
• Molecular Formula: C97H102N30O6
• Molecular Weight: 1784.09 g/mol
• Exact Mass: 1782.86
• IUPAC Name: 2-methoxy-N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine
• SMILES: COCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5c(COC)cccc5[nH]4)c3c2)c1.COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CN)c5)cc34)nc12.COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CNCCN(C)C)c5)cc34)nc12.COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CNCCN6CCOCC6)c5)cc34)nc12
• InChI: InChI=1S/C27H30N8O2.C25H28N8O.C24H25N7O2.C21H19N7O/c1-36-17-19-3-2-4-23-24(19)32-27(31-23)25-22-12-21(16-30-26(22)34-33-25)20-11-18(14-29-15-20)13-28-5-6-35-7-9-37-10-8-35;1-33(2)8-7-26-11-16-9-18(13-27-12-16)19-10-20-23(31-32-24(20)28-14-19)25-29-21-6-4-5-17(15-34-3)22(21)30-25;1-32-7-6-25-10-15-8-17(12-26-11-15)18-9-19-22(30-31-23(19)27-13-18)24-28-20-5-3-4-16(14-33-2)21(20)29-24;1-29-11-13-3-2-4-17-18(13)26-21(25-17)19-16-6-15(10-24-20(16)28-27-19)14-5-12(7-22)8-23-9-14/h2-4,11-12,14-16,28H,5-10,13,17H2,1H3,(H,31,32)(H,30,33,34);4-6,9-10,12-14,26H,7-8,11,15H2,1-3H3,(H,29,30)(H,28,31,32);3-5,8-9,11-13,25H,6-7,10,14H2,1-2H3,(H,28,29)(H,27,30,31);2-6,8-10H,7,11,22H2,1H3,(H,25,26)(H,24,27,28)
• InChIKey: LGUAJXWIQPPAEP-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 456.53 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1784.09
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine?

The IUPAC name of 2-methoxy-N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine (CID 159346431) is 2-methoxy-N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine.

What is the SMILES notation for 2-methoxy-N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine?

The canonical SMILES for 2-methoxy-N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine is COCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5c(COC)cccc5[nH]4)c3c2)c1.COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CN)c5)cc34)nc12.COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CNCCN(C)C)c5)cc34)nc12.COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CNCCN6CCOCC6)c5)cc34)nc12.

What is the InChIKey of 2-methoxy-N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine?

The InChIKey is LGUAJXWIQPPAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2.C25H28N8O.C24H25N7O2.C21H19N7O/c1-36-17-19-3-2-4-23-24(19)32-27(31-23)25-22-12-21(16-30-26(22)34-33-25)20-11-18(14-29-15-20)13-28-5-6-35-7-9-37-10-8-35;1-33(2)8-7-26-11-16-9-18(13-27-12-16)19-10-20-23(31-32-24(20)28-14-19)25-29-21-6-4-5-17(15-34-3)22(21)30-25;1-32-7-6-25-10-15-8-17(12-26-11-15)18-9-19-22(30-31-23(19)27-13-18)24-28-20-5-3-4-16(14-33-2)21(20)29-24;1-29-11-13-3-2-4-17-18(13)26-21(25-17)19-16-6-15(10-24-20(16)28-27-19)14-5-12(7-22)8-23-9-14/h2-4,11-12,14-16,28H,5-10,13,17H2,1H3,(H,31,32)(H,30,33,34);4-6,9-10,12-14,26H,7-8,11,15H2,1-3H3,(H,29,30)(H,28,31,32);3-5,8-9,11-13,25H,6-7,10,14H2,1-2H3,(H,28,29)(H,27,30,31);2-6,8-10H,7,11,22H2,1H3,(H,25,26)(H,24,27,28).

What are the key properties of 2-methoxy-N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine?

2-methoxy-N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine has a molecular weight of 1784.09 g/mol, XLogP of 13.11, 32 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine is sourced from PubChem (CID 159346431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).