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

C24H25N7O — CID 135497814

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

N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine (PubChem CID 135497814) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine
• PubChem CID: 135497814
• Molecular Formula: C24H25N7O
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.21
• IUPAC Name: N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine
• SMILES: CCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5c(COC)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C24H25N7O/c1-3-7-25-10-15-8-17(12-26-11-15)18-9-19-22(30-31-23(19)27-13-18)24-28-20-6-4-5-16(14-32-2)21(20)29-24/h4-6,8-9,11-13,25H,3,7,10,14H2,1-2H3,(H,28,29)(H,27,30,31)
• InChIKey: ITLMSAKDJJHLOE-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 104.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine (CID 135497814) is N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine.

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

The canonical SMILES for N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5c(COC)cccc5[nH]4)c3c2)c1.

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

The InChIKey is ITLMSAKDJJHLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-3-7-25-10-15-8-17(12-26-11-15)18-9-19-22(30-31-23(19)27-13-18)24-28-20-6-4-5-16(14-32-2)21(20)29-24/h4-6,8-9,11-13,25H,3,7,10,14H2,1-2H3,(H,28,29)(H,27,30,31).

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

N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 427.51 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 135497814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).