2-[5-[5-[amino(morpholine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide

C28H30N10O3 — CID 137054277

About 2-[5-[5-[amino(morpholine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide

2-[5-[5-[amino(morpholine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide (PubChem CID 137054277) has the molecular formula C28H30N10O3 and a molecular weight of 554.62 g/mol. Its IUPAC name is 2-[5-[5-[amino(morpholine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[5-[amino(morpholine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide
• PubChem CID: 137054277
• Molecular Formula: C28H30N10O3
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.25
• IUPAC Name: 2-[5-[5-[amino(morpholine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide
• SMILES: CCN(CC)C(=O)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(N(N)C(=O)N6CCOCC6)c5)cc34)nc12
• InChI: InChI=1S/C28H30N10O3/c1-3-36(4-2)27(39)20-6-5-7-22-23(20)33-26(32-22)24-21-13-18(15-31-25(21)35-34-24)17-12-19(16-30-14-17)38(29)28(40)37-8-10-41-11-9-37/h5-7,12-16H,3-4,8-11,29H2,1-2H3,(H,32,33)(H,31,34,35)
• InChIKey: FLXZTPJEKHHUIR-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 162.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[amino(morpholine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide?

The IUPAC name of 2-[5-[5-[amino(morpholine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide (CID 137054277) is 2-[5-[5-[amino(morpholine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for 2-[5-[5-[amino(morpholine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide?

The canonical SMILES for 2-[5-[5-[amino(morpholine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide is CCN(CC)C(=O)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(N(N)C(=O)N6CCOCC6)c5)cc34)nc12.

What is the InChIKey of 2-[5-[5-[amino(morpholine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide?

The InChIKey is FLXZTPJEKHHUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N10O3/c1-3-36(4-2)27(39)20-6-5-7-22-23(20)33-26(32-22)24-21-13-18(15-31-25(21)35-34-24)17-12-19(16-30-14-17)38(29)28(40)37-8-10-41-11-9-37/h5-7,12-16H,3-4,8-11,29H2,1-2H3,(H,32,33)(H,31,34,35).

What are the key properties of 2-[5-[5-[amino(morpholine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide?

2-[5-[5-[amino(morpholine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide has a molecular weight of 554.62 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[amino(morpholine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 137054277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).