N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide

C23H19N7S — CID 137230393

About N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide

N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide (PubChem CID 137230393) has the molecular formula C23H19N7S and a molecular weight of 425.52 g/mol. Its IUPAC name is N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide.

Molecular Properties

• Compound Name: N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide
• PubChem CID: 137230393
• Molecular Formula: C23H19N7S
• Molecular Weight: 425.52 g/mol
• Exact Mass: 425.14
• IUPAC Name: N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide
• SMILES: C=N/C=N/C=C(\C)c1cc2c(-c3nc4c(-c5ccc(C)s5)cccc4[nH]3)n[nH]c2cn1
• InChI: InChI=1S/C23H19N7S/c1-13(10-25-12-24-3)18-9-16-19(11-26-18)29-30-22(16)23-27-17-6-4-5-15(21(17)28-23)20-8-7-14(2)31-20/h4-12H,3H2,1-2H3,(H,27,28)(H,29,30)/b13-10+,25-12+
• InChIKey: JTOUUENQOZTNFN-COUVCYOOSA-N
• XLogP: 5.63
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.52
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide?

The IUPAC name of N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide (CID 137230393) is N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide.

What is the SMILES notation for N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide?

The canonical SMILES for N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide is C=N/C=N/C=C(\C)c1cc2c(-c3nc4c(-c5ccc(C)s5)cccc4[nH]3)n[nH]c2cn1.

What is the InChIKey of N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide?

The InChIKey is JTOUUENQOZTNFN-COUVCYOOSA-N. The full InChI is InChI=1S/C23H19N7S/c1-13(10-25-12-24-3)18-9-16-19(11-26-18)29-30-22(16)23-27-17-6-4-5-15(21(17)28-23)20-8-7-14(2)31-20/h4-12H,3H2,1-2H3,(H,27,28)(H,29,30)/b13-10+,25-12+.

What are the key properties of N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide?

N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide has a molecular weight of 425.52 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide is sourced from PubChem (CID 137230393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).