2-(dimethylamino)-N-[5-[3-[4-[5-[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide

C52H44N18O2S — CID 137087386

About 2-(dimethylamino)-N-[5-[3-[4-[5-[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide

2-(dimethylamino)-N-[5-[3-[4-[5-[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 137087386) has the molecular formula C52H44N18O2S and a molecular weight of 985.11 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[5-[3-[4-[5-[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[5-[3-[4-[5-[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
• PubChem CID: 137087386
• Molecular Formula: C52H44N18O2S
• Molecular Weight: 985.11 g/mol
• Exact Mass: 984.36
• IUPAC Name: 2-(dimethylamino)-N-[5-[3-[4-[5-[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
• SMILES: Cc1cn(-c2cccc3[nH]c(-c4n[nH]c5c(-c6cc(-c7cccc8[nH]c(-c9n[nH]c%10ccc(-c%11cncc(NC(=O)CN(C)C)c%11)nc9%10)nc78)cs6)cc(-c6cncc(NC(=O)CN(C)C)c6)nc45)nc23)cn1
• InChI: InChI=1S/C52H44N18O2S/c1-27-22-70(26-55-27)40-11-7-10-37-46(40)63-52(61-37)50-48-45(65-67-50)34(17-39(59-48)29-15-32(21-54-19-29)57-43(72)24-69(4)5)41-16-30(25-73-41)33-8-6-9-36-44(33)62-51(60-36)49-47-38(64-66-49)13-12-35(58-47)28-14-31(20-53-18-28)56-42(71)23-68(2)3/h6-22,25-26H,23-24H2,1-5H3,(H,56,71)(H,57,72)(H,60,62)(H,61,63)(H,64,66)(H,65,67)
• InChIKey: CCFYRYLXENFIGT-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 248.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	985.11
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[5-[3-[4-[5-[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?

The IUPAC name of 2-(dimethylamino)-N-[5-[3-[4-[5-[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 137087386) is 2-(dimethylamino)-N-[5-[3-[4-[5-[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide.

What is the SMILES notation for 2-(dimethylamino)-N-[5-[3-[4-[5-[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?

The canonical SMILES for 2-(dimethylamino)-N-[5-[3-[4-[5-[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide is Cc1cn(-c2cccc3[nH]c(-c4n[nH]c5c(-c6cc(-c7cccc8[nH]c(-c9n[nH]c%10ccc(-c%11cncc(NC(=O)CN(C)C)c%11)nc9%10)nc78)cs6)cc(-c6cncc(NC(=O)CN(C)C)c6)nc45)nc23)cn1.

What is the InChIKey of 2-(dimethylamino)-N-[5-[3-[4-[5-[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?

The InChIKey is CCFYRYLXENFIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N18O2S/c1-27-22-70(26-55-27)40-11-7-10-37-46(40)63-52(61-37)50-48-45(65-67-50)34(17-39(59-48)29-15-32(21-54-19-29)57-43(72)24-69(4)5)41-16-30(25-73-41)33-8-6-9-36-44(33)62-51(60-36)49-47-38(64-66-49)13-12-35(58-47)28-14-31(20-53-18-28)56-42(71)23-68(2)3/h6-22,25-26H,23-24H2,1-5H3,(H,56,71)(H,57,72)(H,60,62)(H,61,63)(H,64,66)(H,65,67).

What are the key properties of 2-(dimethylamino)-N-[5-[3-[4-[5-[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?

2-(dimethylamino)-N-[5-[3-[4-[5-[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 985.11 g/mol, XLogP of 8.33, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[5-[3-[4-[5-[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137087386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).