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

C28H26N8OS — CID 137056242

About 3,3-dimethyl-N-[5-[3-[7-(5-methylthiophen-2-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-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137056242) has the molecular formula C28H26N8OS and a molecular weight of 522.64 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-[3-[7-(5-methylthiophen-2-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-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137056242
• Molecular Formula: C28H26N8OS
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.20
• IUPAC Name: 3,3-dimethyl-N-[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: Cc1ccc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)[nH]c23)s1
• InChI: InChI=1S/C28H26N8OS/c1-15-5-6-21(38-15)19-7-8-30-26-23(19)33-27(34-26)24-20-10-17(13-31-25(20)36-35-24)16-9-18(14-29-12-16)32-22(37)11-28(2,3)4/h5-10,12-14H,11H2,1-4H3,(H,32,37)(H,30,33,34)(H,31,35,36)
• InChIKey: PZAUBEWSKMSANC-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[5-[3-[7-(5-methylthiophen-2-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-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137056242) is 3,3-dimethyl-N-[5-[3-[7-(5-methylthiophen-2-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-(5-methylthiophen-2-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-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is Cc1ccc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)[nH]c23)s1.

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

The InChIKey is PZAUBEWSKMSANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8OS/c1-15-5-6-21(38-15)19-7-8-30-26-23(19)33-27(34-26)24-20-10-17(13-31-25(20)36-35-24)16-9-18(14-29-12-16)32-22(37)11-28(2,3)4/h5-10,12-14H,11H2,1-4H3,(H,32,37)(H,30,33,34)(H,31,35,36).

What are the key properties of 3,3-dimethyl-N-[5-[3-[7-(5-methylthiophen-2-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-(5-methylthiophen-2-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 522.64 g/mol, XLogP of 6.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[5-[3-[7-(5-methylthiophen-2-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 137056242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).