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

C28H32N8O — CID 137116507

About N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]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-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine (PubChem CID 137116507) 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-c]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-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine
• PubChem CID: 137116507
• 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-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine
• SMILES: CN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C28H32N8O/c1-34(2)10-11-37-21-12-20(15-29-16-21)19-4-5-24-23(13-19)28(33-32-24)25-14-22-26(31-25)17-30-18-27(22)36-8-6-35(3)7-9-36/h4-5,12-18,31H,6-11H2,1-3H3,(H,32,33)
• InChIKey: ZIJLCLPRTLLQGA-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-c]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-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine (CID 137116507) is N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]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-c]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-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine is CN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)cncc5[nH]4)c3c2)c1.

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

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

What are the key properties of N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]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-c]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-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine is sourced from PubChem (CID 137116507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).