N-methylidene-N'-[(E)-2-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide

C22H17N9 — CID 137232592

About N-methylidene-N'-[(E)-2-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide

N-methylidene-N'-[(E)-2-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide (PubChem CID 137232592) has the molecular formula C22H17N9 and a molecular weight of 407.44 g/mol. Its IUPAC name is N-methylidene-N'-[(E)-2-[3-(7-pyridin-3-yl-3H-imidazo[4,5-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-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide
• PubChem CID: 137232592
• Molecular Formula: C22H17N9
• Molecular Weight: 407.44 g/mol
• Exact Mass: 407.16
• IUPAC Name: N-methylidene-N'-[(E)-2-[3-(7-pyridin-3-yl-3H-imidazo[4,5-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(-c3nc4c(-c5cccnc5)cncc4[nH]3)n[nH]c2cn1
• InChI: InChI=1S/C22H17N9/c1-13(7-26-12-23-2)17-6-15-18(11-27-17)30-31-21(15)22-28-19-10-25-9-16(20(19)29-22)14-4-3-5-24-8-14/h3-12H,2H2,1H3,(H,28,29)(H,30,31)/b13-7+,26-12+
• InChIKey: YJWVAFAIDIVSBJ-QPPOSUACSA-N
• XLogP: 4.05
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.44
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(7-pyridin-3-yl-3H-imidazo[4,5-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-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide (CID 137232592) is N-methylidene-N'-[(E)-2-[3-(7-pyridin-3-yl-3H-imidazo[4,5-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-(7-pyridin-3-yl-3H-imidazo[4,5-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-(7-pyridin-3-yl-3H-imidazo[4,5-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(-c3nc4c(-c5cccnc5)cncc4[nH]3)n[nH]c2cn1.

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

The InChIKey is YJWVAFAIDIVSBJ-QPPOSUACSA-N. The full InChI is InChI=1S/C22H17N9/c1-13(7-26-12-23-2)17-6-15-18(11-27-17)30-31-21(15)22-28-19-10-25-9-16(20(19)29-22)14-4-3-5-24-8-14/h3-12H,2H2,1H3,(H,28,29)(H,30,31)/b13-7+,26-12+.

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

N-methylidene-N'-[(E)-2-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide has a molecular weight of 407.44 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methylidene-N'-[(E)-2-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide is sourced from PubChem (CID 137232592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).