3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

C28H32N10O — CID 137056126

About 3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137056126) has the molecular formula C28H32N10O and a molecular weight of 524.63 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137056126
• Molecular Formula: C28H32N10O
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.28
• IUPAC Name: 3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CN1CCN(c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)[nH]c23)CC1
• InChI: InChI=1S/C28H32N10O/c1-28(2,3)13-22(39)32-19-11-17(14-29-16-19)18-12-20-23(35-36-25(20)31-15-18)27-33-24-21(5-6-30-26(24)34-27)38-9-7-37(4)8-10-38/h5-6,11-12,14-16H,7-10,13H2,1-4H3,(H,32,39)(H,30,33,34)(H,31,35,36)
• InChIKey: FKKBJFOPYYMRQE-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 131.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of 3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137056126) is 3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for 3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for 3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is CN1CCN(c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)[nH]c23)CC1.

What is the InChIKey of 3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The InChIKey is FKKBJFOPYYMRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O/c1-28(2,3)13-22(39)32-19-11-17(14-29-16-19)18-12-20-23(35-36-25(20)31-15-18)27-33-24-21(5-6-30-26(24)34-27)38-9-7-37(4)8-10-38/h5-6,11-12,14-16H,7-10,13H2,1-4H3,(H,32,39)(H,30,33,34)(H,31,35,36).

What are the key properties of 3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 524.63 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137056126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).