N-[5-[3-[4-[5-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide

C51H40N14OS2 — CID 145033427

About N-[5-[3-[4-[5-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide

N-[5-[3-[4-[5-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 145033427) has the molecular formula C51H40N14OS2 and a molecular weight of 929.11 g/mol. Its IUPAC name is N-[5-[3-[4-[5-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[5-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
• PubChem CID: 145033427
• Molecular Formula: C51H40N14OS2
• Molecular Weight: 929.11 g/mol
• Exact Mass: 928.30
• IUPAC Name: N-[5-[3-[4-[5-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
• SMILES: CCNCc1cncc(-c2cc3c(-c4nc5c(-c6ccsc6)cccc5[nH]4)n[nH]c3c(-c3cc(-c4cccc5[nH]c(-c6n[nH]c7cnc(-c8cncc(NC(=O)C(C)C)c8)cc67)nc45)cs3)n2)c1
• InChI: InChI=1S/C51H40N14OS2/c1-4-52-18-27-13-29(20-53-19-27)40-17-36-45(63-65-47(36)50-59-37-9-5-7-33(43(37)60-50)28-11-12-67-24-28)48(57-40)42-15-31(25-68-42)34-8-6-10-38-44(34)61-49(58-38)46-35-16-39(55-23-41(35)62-64-46)30-14-32(22-54-21-30)56-51(66)26(2)3/h5-17,19-26,52H,4,18H2,1-3H3,(H,56,66)(H,58,61)(H,59,60)(H,62,64)(H,63,65)
• InChIKey: SJXIWBMRVBYGLW-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 207.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	929.11
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[5-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?

The IUPAC name of N-[5-[3-[4-[5-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide (CID 145033427) is N-[5-[3-[4-[5-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide.

What is the SMILES notation for N-[5-[3-[4-[5-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?

The canonical SMILES for N-[5-[3-[4-[5-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide is CCNCc1cncc(-c2cc3c(-c4nc5c(-c6ccsc6)cccc5[nH]4)n[nH]c3c(-c3cc(-c4cccc5[nH]c(-c6n[nH]c7cnc(-c8cncc(NC(=O)C(C)C)c8)cc67)nc45)cs3)n2)c1.

What is the InChIKey of N-[5-[3-[4-[5-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?

The InChIKey is SJXIWBMRVBYGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N14OS2/c1-4-52-18-27-13-29(20-53-19-27)40-17-36-45(63-65-47(36)50-59-37-9-5-7-33(43(37)60-50)28-11-12-67-24-28)48(57-40)42-15-31(25-68-42)34-8-6-10-38-44(34)61-49(58-38)46-35-16-39(55-23-41(35)62-64-46)30-14-32(22-54-21-30)56-51(66)26(2)3/h5-17,19-26,52H,4,18H2,1-3H3,(H,56,66)(H,58,61)(H,59,60)(H,62,64)(H,63,65).

What are the key properties of N-[5-[3-[4-[5-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?

N-[5-[3-[4-[5-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 929.11 g/mol, XLogP of 11.27, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[5-[5-[5-(ethylaminomethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]thiophen-3-yl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 145033427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).