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

C27H24N8OS — CID 137056166

About 3,3-dimethyl-N-[5-[3-(7-thiophen-3-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-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137056166) has the molecular formula C27H24N8OS and a molecular weight of 508.61 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-[3-(7-thiophen-3-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-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137056166
• Molecular Formula: C27H24N8OS
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.18
• IUPAC Name: 3,3-dimethyl-N-[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CC(C)(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6ccsc6)c5[nH]4)c3c2)c1
• InChI: InChI=1S/C27H24N8OS/c1-27(2,3)10-21(36)31-18-8-16(11-28-13-18)17-9-20-23(34-35-24(20)30-12-17)26-32-22-19(15-5-7-37-14-15)4-6-29-25(22)33-26/h4-9,11-14H,10H2,1-3H3,(H,31,36)(H,29,32,33)(H,30,34,35)
• InChIKey: HCKGTGKYATVZGM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	6.06
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-thiophen-3-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-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137056166) is 3,3-dimethyl-N-[5-[3-(7-thiophen-3-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-thiophen-3-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-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is CC(C)(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6ccsc6)c5[nH]4)c3c2)c1.

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

The InChIKey is HCKGTGKYATVZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8OS/c1-27(2,3)10-21(36)31-18-8-16(11-28-13-18)17-9-20-23(34-35-24(20)30-12-17)26-32-22-19(15-5-7-37-14-15)4-6-29-25(22)33-26/h4-9,11-14H,10H2,1-3H3,(H,31,36)(H,29,32,33)(H,30,34,35).

What are the key properties of 3,3-dimethyl-N-[5-[3-(7-thiophen-3-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-thiophen-3-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 508.61 g/mol, XLogP of 6.06, 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-thiophen-3-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 137056166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).