N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide

C58H56N18O — CID 137087413

About N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide

N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 137087413) has the molecular formula C58H56N18O and a molecular weight of 1021.21 g/mol. Its IUPAC name is N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 137087413
• Molecular Formula: C58H56N18O
• Molecular Weight: 1021.21 g/mol
• Exact Mass: 1020.49
• IUPAC Name: N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
• SMILES: CN1CCN(c2cccc3[nH]c(-c4[nH]nc5c(C6CN(c7cccc8[nH]c(-c9n[nH]c%10ccc(-c%11cncc(CN%12CCCC%12)c%11)nc9%10)nc78)CCN6C)cc(-c6cncc(NC(=O)c7ccccc7)c6)nc45)nc23)CC1
• InChI: InChI=1S/C58H56N18O/c1-72-20-23-75(24-21-72)46-14-8-12-42-50(46)66-57(65-42)55-53-49(69-71-55)40(28-45(63-53)38-27-39(32-60-31-38)61-58(77)36-10-4-3-5-11-36)48-34-76(25-22-73(48)2)47-15-9-13-43-51(47)67-56(64-43)54-52-44(68-70-54)17-16-41(62-52)37-26-35(29-59-30-37)33-74-18-6-7-19-74/h3-5,8-17,26-32,48H,6-7,18-25,33-34H2,1-2H3,(H,61,77)(H,64,67)(H,65,66)(H,68,70)(H,69,71)
• InChIKey: UWIUBFPAUZFNOW-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 211.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.21
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?

The IUPAC name of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide (CID 137087413) is N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?

The canonical SMILES for N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide is CN1CCN(c2cccc3[nH]c(-c4[nH]nc5c(C6CN(c7cccc8[nH]c(-c9n[nH]c%10ccc(-c%11cncc(CN%12CCCC%12)c%11)nc9%10)nc78)CCN6C)cc(-c6cncc(NC(=O)c7ccccc7)c6)nc45)nc23)CC1.

What is the InChIKey of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?

The InChIKey is UWIUBFPAUZFNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56N18O/c1-72-20-23-75(24-21-72)46-14-8-12-42-50(46)66-57(65-42)55-53-49(69-71-55)40(28-45(63-53)38-27-39(32-60-31-38)61-58(77)36-10-4-3-5-11-36)48-34-76(25-22-73(48)2)47-15-9-13-43-51(47)67-56(64-43)54-52-44(68-70-54)17-16-41(62-52)37-26-35(29-59-30-37)33-74-18-6-7-19-74/h3-5,8-17,26-32,48H,6-7,18-25,33-34H2,1-2H3,(H,61,77)(H,64,67)(H,65,66)(H,68,70)(H,69,71).

What are the key properties of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?

N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 1021.21 g/mol, XLogP of 8.53, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137087413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).