(2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide

C26H29N7O4S — CID 87909935

About (2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide

(2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide (PubChem CID 87909935) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is (2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide
• PubChem CID: 87909935
• Molecular Formula: C26H29N7O4S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.20
• IUPAC Name: (2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide
• SMILES: O=C(NO)[C@H](CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(C#Cc3ccccn3)cn2)CC1
• InChI: InChI=1S/C26H29N7O4S/c34-26(31-35)22(5-3-7-24-28-13-4-14-29-24)20-38(36,37)33-17-15-32(16-18-33)25-11-9-21(19-30-25)8-10-23-6-1-2-12-27-23/h1-2,4,6,9,11-14,19,22,35H,3,5,7,15-18,20H2,(H,31,34)/t22-/m1/s1
• InChIKey: XHHSYGFOJBZGPC-JOCHJYFZSA-N
• XLogP: 1.26
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide?

The IUPAC name of (2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide (CID 87909935) is (2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide.

What is the SMILES notation for (2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide?

The canonical SMILES for (2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide is O=C(NO)[C@H](CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(C#Cc3ccccn3)cn2)CC1.

What is the InChIKey of (2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide?

The InChIKey is XHHSYGFOJBZGPC-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29N7O4S/c34-26(31-35)22(5-3-7-24-28-13-4-14-29-24)20-38(36,37)33-17-15-32(16-18-33)25-11-9-21(19-30-25)8-10-23-6-1-2-12-27-23/h1-2,4,6,9,11-14,19,22,35H,3,5,7,15-18,20H2,(H,31,34)/t22-/m1/s1.

What are the key properties of (2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide?

(2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide has a molecular weight of 535.63 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide is sourced from PubChem (CID 87909935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).