N-[5-[3-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide

C28H26N8O — CID 137307878

About N-[5-[3-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide

N-[5-[3-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide (PubChem CID 137307878) has the molecular formula C28H26N8O and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[5-[3-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 137307878
• Molecular Formula: C28H26N8O
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.22
• IUPAC Name: N-[5-[3-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
• SMILES: C/C=C(\C=C/NC)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(NC(=O)C6CC6)c5)cc34)nc12
• InChI: InChI=1S/C28H26N8O/c1-3-16(9-10-29-2)21-5-4-6-23-24(21)34-27(33-23)25-22-12-19(14-31-26(22)36-35-25)18-11-20(15-30-13-18)32-28(37)17-7-8-17/h3-6,9-15,17,29H,7-8H2,1-2H3,(H,32,37)(H,33,34)(H,31,35,36)/b10-9-,16-3+
• InChIKey: NOBCRTYHGBWUBZ-ODVOOVLWSA-N
• XLogP: 5.05
• TPSA: 124.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[3-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide (CID 137307878) is N-[5-[3-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[3-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[3-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide is C/C=C(\C=C/NC)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(NC(=O)C6CC6)c5)cc34)nc12.

What is the InChIKey of N-[5-[3-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide?

The InChIKey is NOBCRTYHGBWUBZ-ODVOOVLWSA-N. The full InChI is InChI=1S/C28H26N8O/c1-3-16(9-10-29-2)21-5-4-6-23-24(21)34-27(33-23)25-22-12-19(14-31-26(22)36-35-25)18-11-20(15-30-13-18)32-28(37)17-7-8-17/h3-6,9-15,17,29H,7-8H2,1-2H3,(H,32,37)(H,33,34)(H,31,35,36)/b10-9-,16-3+.

What are the key properties of N-[5-[3-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide?

N-[5-[3-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide has a molecular weight of 490.57 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 137307878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).