N-[5-[3-[4-[2-(diethylamino)acetyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide

C29H31N9O3 — CID 137307895

About N-[5-[3-[4-[2-(diethylamino)acetyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide

N-[5-[3-[4-[2-(diethylamino)acetyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide (PubChem CID 137307895) has the molecular formula C29H31N9O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[5-[3-[4-[2-(diethylamino)acetyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[2-(diethylamino)acetyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide
• PubChem CID: 137307895
• Molecular Formula: C29H31N9O3
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-[5-[3-[4-[2-(diethylamino)acetyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide
• SMILES: CCN(CC)CC(=O)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(NC(=O)N6CCOCC6)c5)cc34)nc12
• InChI: InChI=1S/C29H31N9O3/c1-3-37(4-2)17-24(39)21-6-5-7-23-25(21)34-28(33-23)26-22-13-19(15-31-27(22)36-35-26)18-12-20(16-30-14-18)32-29(40)38-8-10-41-11-9-38/h5-7,12-16H,3-4,8-11,17H2,1-2H3,(H,32,40)(H,33,34)(H,31,35,36)
• InChIKey: XVNRBWFHQMSVIK-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 145.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[2-(diethylamino)acetyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?

The IUPAC name of N-[5-[3-[4-[2-(diethylamino)acetyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide (CID 137307895) is N-[5-[3-[4-[2-(diethylamino)acetyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[5-[3-[4-[2-(diethylamino)acetyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?

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

What is the InChIKey of N-[5-[3-[4-[2-(diethylamino)acetyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?

The InChIKey is XVNRBWFHQMSVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O3/c1-3-37(4-2)17-24(39)21-6-5-7-23-25(21)34-28(33-23)26-22-13-19(15-31-27(22)36-35-26)18-12-20(16-30-14-18)32-29(40)38-8-10-41-11-9-38/h5-7,12-16H,3-4,8-11,17H2,1-2H3,(H,32,40)(H,33,34)(H,31,35,36).

What are the key properties of N-[5-[3-[4-[2-(diethylamino)acetyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?

N-[5-[3-[4-[2-(diethylamino)acetyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide has a molecular weight of 553.63 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[2-(diethylamino)acetyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide is sourced from PubChem (CID 137307895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).