1-[4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperazin-1-yl]ethanone

C25H27ClN8O3 — CID 11606101

About 1-[4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperazin-1-yl]ethanone

1-[4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperazin-1-yl]ethanone (PubChem CID 11606101) has the molecular formula C25H27ClN8O3 and a molecular weight of 523.00 g/mol. Its IUPAC name is 1-[4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperazin-1-yl]ethanone
• PubChem CID: 11606101
• Molecular Formula: C25H27ClN8O3
• Molecular Weight: 523.00 g/mol
• Exact Mass: 522.19
• IUPAC Name: 1-[4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
• InChI: InChI=1S/C25H27ClN8O3/c1-17(35)34-10-8-33(9-11-34)12-13-36-25-22-23(28-16-29-24(22)31-32-25)30-18-5-6-21(20(26)14-18)37-15-19-4-2-3-7-27-19/h2-7,14,16H,8-13,15H2,1H3,(H2,28,29,30,31,32)
• InChIKey: JNCKWWADGCZZGL-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.00
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperazin-1-yl]ethanone (CID 11606101) is 1-[4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1.

What is the InChIKey of 1-[4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperazin-1-yl]ethanone?

The InChIKey is JNCKWWADGCZZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O3/c1-17(35)34-10-8-33(9-11-34)12-13-36-25-22-23(28-16-29-24(22)31-32-25)30-18-5-6-21(20(26)14-18)37-15-19-4-2-3-7-27-19/h2-7,14,16H,8-13,15H2,1H3,(H2,28,29,30,31,32).

What are the key properties of 1-[4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperazin-1-yl]ethanone?

1-[4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperazin-1-yl]ethanone has a molecular weight of 523.00 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11606101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).