N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine

C28H32N8O — CID 137111633

About N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine

N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine (PubChem CID 137111633) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine
• PubChem CID: 137111633
• Molecular Formula: C28H32N8O
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.27
• IUPAC Name: N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine
• SMILES: CN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C28H32N8O/c1-34(2)12-13-37-21-14-20(17-29-18-21)19-4-5-24-22(15-19)27(33-32-24)25-16-23-26(6-7-30-28(23)31-25)36-10-8-35(3)9-11-36/h4-7,14-18H,8-13H2,1-3H3,(H,30,31)(H,32,33)
• InChIKey: XTFHVNICBJKXPX-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 89.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine?

The IUPAC name of N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine (CID 137111633) is N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine.

What is the SMILES notation for N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine?

The canonical SMILES for N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine is CN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)ccnc5[nH]4)c3c2)c1.

What is the InChIKey of N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine?

The InChIKey is XTFHVNICBJKXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O/c1-34(2)12-13-37-21-14-20(17-29-18-21)19-4-5-24-22(15-19)27(33-32-24)25-16-23-26(6-7-30-28(23)31-25)36-10-8-35(3)9-11-36/h4-7,14-18H,8-13H2,1-3H3,(H,30,31)(H,32,33).

What are the key properties of N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine?

N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine has a molecular weight of 496.62 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine is sourced from PubChem (CID 137111633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).