5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide

C31H36N6O2 — CID 89230850

About 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide

5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide (PubChem CID 89230850) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide.

Molecular Properties

• Compound Name: 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide
• PubChem CID: 89230850
• Molecular Formula: C31H36N6O2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.29
• IUPAC Name: 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide
• SMILES: C=C(Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N(C)C)NC1CCN(C)CC1
• InChI: InChI=1S/C31H36N6O2/c1-20(34-23-12-14-37(4)15-13-23)35-28-11-10-21(16-26(28)31(38)36(2)3)22-17-25-27(19-33-30(25)32-18-22)24-8-6-7-9-29(24)39-5/h6-11,16-19,23,34-35H,1,12-15H2,2-5H3,(H,32,33)
• InChIKey: AWDMAKSPQGIRRI-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide?

The IUPAC name of 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide (CID 89230850) is 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide.

What is the SMILES notation for 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide?

The canonical SMILES for 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide is C=C(Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N(C)C)NC1CCN(C)CC1.

What is the InChIKey of 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide?

The InChIKey is AWDMAKSPQGIRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-20(34-23-12-14-37(4)15-13-23)35-28-11-10-21(16-26(28)31(38)36(2)3)22-17-25-27(19-33-30(25)32-18-22)24-8-6-7-9-29(24)39-5/h6-11,16-19,23,34-35H,1,12-15H2,2-5H3,(H,32,33).

What are the key properties of 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide?

5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide has a molecular weight of 524.67 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide is sourced from PubChem (CID 89230850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).