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

C26H29ClN8O3 — CID 11685247

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

1-[4-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperazin-1-yl]ethanone (PubChem CID 11685247) has the molecular formula C26H29ClN8O3 and a molecular weight of 537.02 g/mol. Its IUPAC name is 1-[4-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperazin-1-yl]ethanone
• PubChem CID: 11685247
• Molecular Formula: C26H29ClN8O3
• Molecular Weight: 537.02 g/mol
• Exact Mass: 536.21
• IUPAC Name: 1-[4-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(CCCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
• InChI: InChI=1S/C26H29ClN8O3/c1-18(36)35-12-10-34(11-13-35)9-4-14-37-26-23-24(29-17-30-25(23)32-33-26)31-19-6-7-22(21(27)15-19)38-16-20-5-2-3-8-28-20/h2-3,5-8,15,17H,4,9-14,16H2,1H3,(H2,29,30,31,32,33)
• InChIKey: MCUKWCRQNBUPGQ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperazin-1-yl]ethanone (CID 11685247) is 1-[4-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1.

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

The InChIKey is MCUKWCRQNBUPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O3/c1-18(36)35-12-10-34(11-13-35)9-4-14-37-26-23-24(29-17-30-25(23)32-33-26)31-19-6-7-22(21(27)15-19)38-16-20-5-2-3-8-28-20/h2-3,5-8,15,17H,4,9-14,16H2,1H3,(H2,29,30,31,32,33).

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

1-[4-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperazin-1-yl]ethanone has a molecular weight of 537.02 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11685247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).