1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone

C115H92F2N28O4S4 — CID 158388376

About 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone (PubChem CID 158388376) has the molecular formula C115H92F2N28O4S4 and a molecular weight of 2096.46 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 158388376
• Molecular Formula: C115H92F2N28O4S4
• Molecular Weight: 2096.46 g/mol
• Exact Mass: 2094.67
• IUPAC Name: 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)s1.CC(=O)c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)s1.CC(=O)c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)s1.CC(=O)c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncnc6)cc45)nc23)s1
• InChI: InChI=1S/C32H25N7OS.C31H29N7OS.C29H23F2N7OS.C23H15N7OS/c1-19(40)27-10-11-28(41-27)24-8-5-9-26-29(24)37-32(36-26)30-25-13-23(18-35-31(25)39-38-30)22-12-21(16-34-17-22)15-33-14-20-6-3-2-4-7-20;1-18(39)26-9-10-27(40-26)23-7-4-8-25-28(23)36-31(35-25)29-24-12-22(17-34-30(24)38-37-29)21-11-20(15-33-16-21)14-32-13-19-5-2-3-6-19;1-16(39)23-5-6-24(40-23)20-3-2-4-22-25(20)35-28(34-22)26-21-10-19(13-33-27(21)37-36-26)18-9-17(11-32-12-18)14-38-8-7-29(30,31)15-38;1-12(31)18-5-6-19(32-18)15-3-2-4-17-20(15)28-23(27-17)21-16-7-13(10-26-22(16)30-29-21)14-8-24-11-25-9-14/h2-13,16-18,33H,14-15H2,1H3,(H,36,37)(H,35,38,39);4,7-12,15-17,19,32H,2-3,5-6,13-14H2,1H3,(H,35,36)(H,34,37,38);2-6,9-13H,7-8,14-15H2,1H3,(H,34,35)(H,33,36,37);2-11H,1H3,(H,27,28)(H,26,29,30)
• InChIKey: GWQHFGIJURROSA-UHFFFAOYSA-N
• XLogP: 24.78
• TPSA: 441.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2096.46
LogP ≤ 5	24.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone (CID 158388376) is 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)s1.CC(=O)c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)s1.CC(=O)c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)s1.CC(=O)c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncnc6)cc45)nc23)s1.

What is the InChIKey of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?

The InChIKey is GWQHFGIJURROSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N7OS.C31H29N7OS.C29H23F2N7OS.C23H15N7OS/c1-19(40)27-10-11-28(41-27)24-8-5-9-26-29(24)37-32(36-26)30-25-13-23(18-35-31(25)39-38-30)22-12-21(16-34-17-22)15-33-14-20-6-3-2-4-7-20;1-18(39)26-9-10-27(40-26)23-7-4-8-25-28(23)36-31(35-25)29-24-12-22(17-34-30(24)38-37-29)21-11-20(15-33-16-21)14-32-13-19-5-2-3-6-19;1-16(39)23-5-6-24(40-23)20-3-2-4-22-25(20)35-28(34-22)26-21-10-19(13-33-27(21)37-36-26)18-9-17(11-32-12-18)14-38-8-7-29(30,31)15-38;1-12(31)18-5-6-19(32-18)15-3-2-4-17-20(15)28-23(27-17)21-16-7-13(10-26-22(16)30-29-21)14-8-24-11-25-9-14/h2-13,16-18,33H,14-15H2,1H3,(H,36,37)(H,35,38,39);4,7-12,15-17,19,32H,2-3,5-6,13-14H2,1H3,(H,35,36)(H,34,37,38);2-6,9-13H,7-8,14-15H2,1H3,(H,34,35)(H,33,36,37);2-11H,1H3,(H,27,28)(H,26,29,30).

What are the key properties of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone has a molecular weight of 2096.46 g/mol, XLogP of 24.78, 26 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone;1-[5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 158388376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).