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

C22H17N7S — CID 137281336

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

N-methylidene-N'-[(E)-2-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide (PubChem CID 137281336) has the molecular formula C22H17N7S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-methylidene-N'-[(E)-2-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-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-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide
• PubChem CID: 137281336
• Molecular Formula: C22H17N7S
• Molecular Weight: 411.49 g/mol
• Exact Mass: 411.13
• IUPAC Name: N-methylidene-N'-[(E)-2-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide
• SMILES: C=N/C=N/C=C(\C)c1cc2c(-c3cc4c(-c5cccs5)cncc4[nH]3)n[nH]c2cn1
• InChI: InChI=1S/C22H17N7S/c1-13(8-25-12-23-2)17-7-15-20(11-26-17)28-29-22(15)18-6-14-16(21-4-3-5-30-21)9-24-10-19(14)27-18/h3-12,27H,2H2,1H3,(H,28,29)/b13-8+,25-12+
• InChIKey: GQLBVEFIAWVSKM-VKRXUTRDSA-N
• XLogP: 5.32
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.49
LogP ≤ 5	5.32
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-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-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-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide (CID 137281336) is N-methylidene-N'-[(E)-2-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-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-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-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-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide is C=N/C=N/C=C(\C)c1cc2c(-c3cc4c(-c5cccs5)cncc4[nH]3)n[nH]c2cn1.

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

The InChIKey is GQLBVEFIAWVSKM-VKRXUTRDSA-N. The full InChI is InChI=1S/C22H17N7S/c1-13(8-25-12-23-2)17-7-15-20(11-26-17)28-29-22(15)18-6-14-16(21-4-3-5-30-21)9-24-10-19(14)27-18/h3-12,27H,2H2,1H3,(H,28,29)/b13-8+,25-12+.

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

N-methylidene-N'-[(E)-2-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide has a molecular weight of 411.49 g/mol, XLogP of 5.32, 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-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide is sourced from PubChem (CID 137281336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).