2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide

C28H32N6O3 — CID 59699936

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide

2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 59699936) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 59699936
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cnc(N4CCN(CCO)CC4)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C28H32N6O3/c1-32(2)28(36)23-15-20(17-31-27(23)34-10-8-33(9-11-34)12-13-35)19-14-22-24(18-30-26(22)29-16-19)21-6-4-5-7-25(21)37-3/h4-7,14-18,35H,8-13H2,1-3H3,(H,29,30)
• InChIKey: SMHYOLHFPALENZ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 97.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide (CID 59699936) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide is COc1ccccc1-c1c[nH]c2ncc(-c3cnc(N4CCN(CCO)CC4)c(C(=O)N(C)C)c3)cc12.

What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is SMHYOLHFPALENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-32(2)28(36)23-15-20(17-31-27(23)34-10-8-33(9-11-34)12-13-35)19-14-22-24(18-30-26(22)29-16-19)21-6-4-5-7-25(21)37-3/h4-7,14-18,35H,8-13H2,1-3H3,(H,29,30).

What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?

2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 59699936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).