N-methylidene-N'-[2-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenyl]methanimidamide

C20H16N10 — CID 137079093

About N-methylidene-N'-[2-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenyl]methanimidamide

N-methylidene-N'-[2-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenyl]methanimidamide (PubChem CID 137079093) has the molecular formula C20H16N10 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-methylidene-N'-[2-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenyl]methanimidamide.

Molecular Properties

• Compound Name: N-methylidene-N'-[2-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenyl]methanimidamide
• PubChem CID: 137079093
• Molecular Formula: C20H16N10
• Molecular Weight: 396.42 g/mol
• Exact Mass: 396.16
• IUPAC Name: N-methylidene-N'-[2-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenyl]methanimidamide
• SMILES: C=N/C=N/C=Cc1cnc2n[nH]c(-c3nc4c(-n5cnc(C)c5)cncc4[nH]3)c2c1
• InChI: InChI=1S/C20H16N10/c1-12-9-30(11-25-12)16-8-23-7-15-18(16)27-20(26-15)17-14-5-13(3-4-22-10-21-2)6-24-19(14)29-28-17/h3-11H,2H2,1H3,(H,26,27)(H,24,28,29)/b4-3?,22-10+
• InChIKey: ZYPGVFFTMVYFNL-RLMCHDPESA-N
• XLogP: 3.09
• TPSA: 125.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.42
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'-[2-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenyl]methanimidamide?

The IUPAC name of N-methylidene-N'-[2-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenyl]methanimidamide (CID 137079093) is N-methylidene-N'-[2-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenyl]methanimidamide.

What is the SMILES notation for N-methylidene-N'-[2-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenyl]methanimidamide?

The canonical SMILES for N-methylidene-N'-[2-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenyl]methanimidamide is C=N/C=N/C=Cc1cnc2n[nH]c(-c3nc4c(-n5cnc(C)c5)cncc4[nH]3)c2c1.

What is the InChIKey of N-methylidene-N'-[2-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenyl]methanimidamide?

The InChIKey is ZYPGVFFTMVYFNL-RLMCHDPESA-N. The full InChI is InChI=1S/C20H16N10/c1-12-9-30(11-25-12)16-8-23-7-15-18(16)27-20(26-15)17-14-5-13(3-4-22-10-21-2)6-24-19(14)29-28-17/h3-11H,2H2,1H3,(H,26,27)(H,24,28,29)/b4-3?,22-10+.

What are the key properties of N-methylidene-N'-[2-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenyl]methanimidamide?

N-methylidene-N'-[2-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenyl]methanimidamide has a molecular weight of 396.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methylidene-N'-[2-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenyl]methanimidamide is sourced from PubChem (CID 137079093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).