N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C28H36N8O5S — CID 126706060

About N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 126706060) has the molecular formula C28H36N8O5S and a molecular weight of 596.71 g/mol. Its IUPAC name is N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• PubChem CID: 126706060
• Molecular Formula: C28H36N8O5S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.25
• IUPAC Name: N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• SMILES: Cc1cc(Nc2cc(N3CCN(C(=O)COCCOCCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
• InChI: InChI=1S/C28H36N8O5S/c1-19-16-24(34-33-19)30-23-17-25(35-8-10-36(11-9-35)26(38)18-41-15-14-40-13-12-37)32-28(31-23)42-22-6-4-21(5-7-22)29-27(39)20-2-3-20/h4-7,16-17,20,37H,2-3,8-15,18H2,1H3,(H,29,39)(H2,30,31,32,33,34)
• InChIKey: RIQKYPRXVFLCEK-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 157.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 126706060) is N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2cc(N3CCN(C(=O)COCCOCCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.

What is the InChIKey of N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The InChIKey is RIQKYPRXVFLCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O5S/c1-19-16-24(34-33-19)30-23-17-25(35-8-10-36(11-9-35)26(38)18-41-15-14-40-13-12-37)32-28(31-23)42-22-6-4-21(5-7-22)29-27(39)20-2-3-20/h4-7,16-17,20,37H,2-3,8-15,18H2,1H3,(H,29,39)(H2,30,31,32,33,34).

What are the key properties of N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 596.71 g/mol, XLogP of 2.43, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 126706060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).