N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide

C₂₃H₂₆N₈O — CID 121357810

About N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide

N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide (PubChem CID 121357810) has the molecular formula C₂₃H₂₆N₈O and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide
• PubChem CID: 121357810
• Molecular Formula: C₂₃H₂₆N₈O
• Molecular Weight: 430.52 g/mol
• Exact Mass: 430.22
• IUPAC Name: N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide
• SMILES: CC(=O)NCCCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
• InChI: InChI=1S/C23H26N8O/c1-16(32)24-8-5-9-25-23-21(20-12-28-31(3)15-20)13-26-22(29-23)18-7-4-6-17(10-18)19-11-27-30(2)14-19/h4,6-7,10-15H,5,8-9H2,1-3H3,(H,24,32)(H,25,26,29)
• InChIKey: NBOIOHHVHAPORR-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.52
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide?

The IUPAC name of N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide (CID 121357810) is N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide.

What is the SMILES notation for N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide?

The canonical SMILES for N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide is CC(=O)NCCCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.

What is the InChIKey of N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide?

The InChIKey is NBOIOHHVHAPORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-16(32)24-8-5-9-25-23-21(20-12-28-31(3)15-20)13-26-22(29-23)18-7-4-6-17(10-18)19-11-27-30(2)14-19/h4,6-7,10-15H,5,8-9H2,1-3H3,(H,24,32)(H,25,26,29).

What are the key properties of N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide?

N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide has a molecular weight of 430.52 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide is sourced from PubChem (CID 121357810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121357810 — identifiers, structure, computed properties (public domain)

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