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

C30H28N6OS — CID 137040086

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

3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137040086) has the molecular formula C30H28N6OS and a molecular weight of 520.66 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137040086
• Molecular Formula: C30H28N6OS
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.20
• IUPAC Name: 3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: Cc1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)s1
• InChI: InChI=1S/C30H28N6OS/c1-17-8-9-26(38-17)21-6-5-7-24-22(21)12-25(34-24)28-23-11-19(15-32-29(23)36-35-28)18-10-20(16-31-14-18)33-27(37)13-30(2,3)4/h5-12,14-16,34H,13H2,1-4H3,(H,33,37)(H,32,35,36)
• InChIKey: QSZKJHNNXPUYCH-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137040086) is 3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-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-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for 3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is Cc1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)s1.

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

The InChIKey is QSZKJHNNXPUYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6OS/c1-17-8-9-26(38-17)21-6-5-7-24-22(21)12-25(34-24)28-23-11-19(15-32-29(23)36-35-28)18-10-20(16-31-14-18)33-27(37)13-30(2,3)4/h5-12,14-16,34H,13H2,1-4H3,(H,33,37)(H,32,35,36).

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

3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 520.66 g/mol, XLogP of 7.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137040086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).