N'-[(E)-2-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide

C27H26FN9O — CID 137217840

About N'-[(E)-2-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide

N'-[(E)-2-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide (PubChem CID 137217840) has the molecular formula C27H26FN9O and a molecular weight of 511.57 g/mol. Its IUPAC name is N'-[(E)-2-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide.

Molecular Properties

• Compound Name: N'-[(E)-2-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide
• PubChem CID: 137217840
• Molecular Formula: C27H26FN9O
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.22
• IUPAC Name: N'-[(E)-2-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide
• SMILES: C=N/C=N/C=C(\C)c1cnc2n[nH]c(-c3nc4c(-c5cc(F)cc(OCCN(C)C)c5)nccc4[nH]3)c2c1
• InChI: InChI=1S/C27H26FN9O/c1-16(13-30-15-29-2)18-11-21-24(35-36-26(21)32-14-18)27-33-22-5-6-31-23(25(22)34-27)17-9-19(28)12-20(10-17)38-8-7-37(3)4/h5-6,9-15H,2,7-8H2,1,3-4H3,(H,33,34)(H,32,35,36)/b16-13+,30-15+
• InChIKey: CJORMXXGCUANLW-ZRWIMFILSA-N
• XLogP: 4.73
• TPSA: 120.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	4.73
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'-[(E)-2-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide?

The IUPAC name of N'-[(E)-2-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide (CID 137217840) is N'-[(E)-2-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide.

What is the SMILES notation for N'-[(E)-2-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide?

The canonical SMILES for N'-[(E)-2-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide is C=N/C=N/C=C(\C)c1cnc2n[nH]c(-c3nc4c(-c5cc(F)cc(OCCN(C)C)c5)nccc4[nH]3)c2c1.

What is the InChIKey of N'-[(E)-2-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide?

The InChIKey is CJORMXXGCUANLW-ZRWIMFILSA-N. The full InChI is InChI=1S/C27H26FN9O/c1-16(13-30-15-29-2)18-11-21-24(35-36-26(21)32-14-18)27-33-22-5-6-31-23(25(22)34-27)17-9-19(28)12-20(10-17)38-8-7-37(3)4/h5-6,9-15H,2,7-8H2,1,3-4H3,(H,33,34)(H,32,35,36)/b16-13+,30-15+.

What are the key properties of N'-[(E)-2-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide?

N'-[(E)-2-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide has a molecular weight of 511.57 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-2-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide is sourced from PubChem (CID 137217840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).