N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone

C117H102N28O7S4 — CID 159875216

About N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone (PubChem CID 159875216) has the molecular formula C117H102N28O7S4 and a molecular weight of 2140.56 g/mol. Its IUPAC name is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 159875216
• Molecular Formula: C117H102N28O7S4
• Molecular Weight: 2140.56 g/mol
• Exact Mass: 2138.74
• IUPAC Name: N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-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(CN7CCCCC7)c6)cc45)nc23)s1.CC(=O)c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)nc23)s1.CCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(C(C)=O)s6)cccc5[nH]4)c3c2)c1.CCCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(C(C)=O)s6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C30H27N7O2S.C30H27N7OS.C29H25N7O2S.C28H23N7O2S/c1-16(38)23-8-9-24(40-23)20-6-5-7-22-26(20)35-29(34-22)27-21-11-18(14-32-28(21)37-36-27)17-10-19(15-31-13-17)33-25(39)12-30(2,3)4;1-18(38)25-8-9-26(39-25)22-6-5-7-24-27(22)34-30(33-24)28-23-13-21(16-32-29(23)36-35-28)20-12-19(14-31-15-20)17-37-10-3-2-4-11-37;1-3-4-8-25(38)32-19-11-17(13-30-15-19)18-12-21-27(35-36-28(21)31-14-18)29-33-22-7-5-6-20(26(22)34-29)24-10-9-23(39-24)16(2)37;1-3-5-24(37)31-18-10-16(12-29-14-18)17-11-20-26(34-35-27(20)30-13-17)28-32-21-7-4-6-19(25(21)33-28)23-9-8-22(38-23)15(2)36/h5-11,13-15H,12H2,1-4H3,(H,33,39)(H,34,35)(H,32,36,37);5-9,12-16H,2-4,10-11,17H2,1H3,(H,33,34)(H,32,35,36);5-7,9-15H,3-4,8H2,1-2H3,(H,32,38)(H,33,34)(H,31,35,36);4,6-14H,3,5H2,1-2H3,(H,31,37)(H,32,33)(H,30,34,35)
• InChIKey: NSUVXKBHUASWQD-UHFFFAOYSA-N
• XLogP: 26.21
• TPSA: 491.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2140.56
LogP ≤ 5	26.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone (CID 159875216) is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-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(CN7CCCCC7)c6)cc45)nc23)s1.CC(=O)c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)nc23)s1.CCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(C(C)=O)s6)cccc5[nH]4)c3c2)c1.CCCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(C(C)=O)s6)cccc5[nH]4)c3c2)c1.

What is the InChIKey of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?

The InChIKey is NSUVXKBHUASWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2S.C30H27N7OS.C29H25N7O2S.C28H23N7O2S/c1-16(38)23-8-9-24(40-23)20-6-5-7-22-26(20)35-29(34-22)27-21-11-18(14-32-28(21)37-36-27)17-10-19(15-31-13-17)33-25(39)12-30(2,3)4;1-18(38)25-8-9-26(39-25)22-6-5-7-24-27(22)34-30(33-24)28-23-13-21(16-32-29(23)36-35-28)20-12-19(14-31-15-20)17-37-10-3-2-4-11-37;1-3-4-8-25(38)32-19-11-17(13-30-15-19)18-12-21-27(35-36-28(21)31-14-18)29-33-22-7-5-6-20(26(22)34-29)24-10-9-23(39-24)16(2)37;1-3-5-24(37)31-18-10-16(12-29-14-18)17-11-20-26(34-35-27(20)30-13-17)28-32-21-7-4-6-19(25(21)33-28)23-9-8-22(38-23)15(2)36/h5-11,13-15H,12H2,1-4H3,(H,33,39)(H,34,35)(H,32,36,37);5-9,12-16H,2-4,10-11,17H2,1H3,(H,33,34)(H,32,35,36);5-7,9-15H,3-4,8H2,1-2H3,(H,32,38)(H,33,34)(H,31,35,36);4,6-14H,3,5H2,1-2H3,(H,31,37)(H,32,33)(H,30,34,35).

What are the key properties of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone has a molecular weight of 2140.56 g/mol, XLogP of 26.21, 27 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 159875216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).