2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide

C31H36N6O3 — CID 25145771

About 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide

2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25145771) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
• PubChem CID: 25145771
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
• SMILES: COc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)CN4C(C)CCCC4C)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C31H36N6O3/c1-19-9-8-10-20(2)37(19)18-28(38)33-26-14-13-21(15-24(26)31(39)36(3)4)22-16-25-29(34-35-30(25)32-17-22)23-11-6-7-12-27(23)40-5/h6-7,11-17,19-20H,8-10,18H2,1-5H3,(H,33,38)(H,32,34,35)
• InChIKey: WCYUKEAIBRXKKA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The IUPAC name of 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25145771) is 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)CN4C(C)CCCC4C)c(C(=O)N(C)C)c3)cc12.

What is the InChIKey of 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The InChIKey is WCYUKEAIBRXKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-19-9-8-10-20(2)37(19)18-28(38)33-26-14-13-21(15-24(26)31(39)36(3)4)22-16-25-29(34-35-30(25)32-17-22)23-11-6-7-12-27(23)40-5/h6-7,11-17,19-20H,8-10,18H2,1-5H3,(H,33,38)(H,32,34,35).

What are the key properties of 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?

2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 540.67 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25145771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).