N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C33H25N7O2 — CID 137109712

About N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 137109712) has the molecular formula C33H25N7O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• PubChem CID: 137109712
• Molecular Formula: C33H25N7O2
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.21
• IUPAC Name: N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• SMILES: c1ccc(CNCc2cncc(-c3ccc4[nH]nc(-c5nc6c(-c7ccc8c(c7)OCO8)cccc6[nH]5)c4n3)c2)cc1
• InChI: InChI=1S/C33H25N7O2/c1-2-5-20(6-3-1)15-34-16-21-13-23(18-35-17-21)25-10-11-27-31(36-25)32(40-39-27)33-37-26-8-4-7-24(30(26)38-33)22-9-12-28-29(14-22)42-19-41-28/h1-14,17-18,34H,15-16,19H2,(H,37,38)(H,39,40)
• InChIKey: XRNWNWPQWQJUHS-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 113.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The IUPAC name of N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 137109712) is N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

What is the SMILES notation for N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The canonical SMILES for N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is c1ccc(CNCc2cncc(-c3ccc4[nH]nc(-c5nc6c(-c7ccc8c(c7)OCO8)cccc6[nH]5)c4n3)c2)cc1.

What is the InChIKey of N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The InChIKey is XRNWNWPQWQJUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N7O2/c1-2-5-20(6-3-1)15-34-16-21-13-23(18-35-17-21)25-10-11-27-31(36-25)32(40-39-27)33-37-26-8-4-7-24(30(26)38-33)22-9-12-28-29(14-22)42-19-41-28/h1-14,17-18,34H,15-16,19H2,(H,37,38)(H,39,40).

What are the key properties of N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 551.61 g/mol, XLogP of 6.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 137109712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).