(E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

C31H37N7O6S — CID 136645458

About (E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 136645458) has the molecular formula C31H37N7O6S and a molecular weight of 635.75 g/mol. Its IUPAC name is (E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
• PubChem CID: 136645458
• Molecular Formula: C31H37N7O6S
• Molecular Weight: 635.75 g/mol
• Exact Mass: 635.25
• IUPAC Name: (E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(Cc5ccc(/C=C/C(=O)NO)cc5)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C31H37N7O6S/c1-4-6-25-28-29(36(3)34-25)31(40)33-30(32-28)24-19-23(12-13-26(24)44-5-2)45(42,43)38-17-15-37(16-18-38)20-22-9-7-21(8-10-22)11-14-27(39)35-41/h7-14,19,41H,4-6,15-18,20H2,1-3H3,(H,35,39)(H,32,33,40)/b14-11+
• InChIKey: SBNXVUVSBSHGHC-SDNWHVSQSA-N
• XLogP: 2.70
• TPSA: 162.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.75
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?

The IUPAC name of (E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 136645458) is (E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.

What is the SMILES notation for (E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?

The canonical SMILES for (E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(Cc5ccc(/C=C/C(=O)NO)cc5)CC4)ccc3OCC)nc12.

What is the InChIKey of (E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?

The InChIKey is SBNXVUVSBSHGHC-SDNWHVSQSA-N. The full InChI is InChI=1S/C31H37N7O6S/c1-4-6-25-28-29(36(3)34-25)31(40)33-30(32-28)24-19-23(12-13-26(24)44-5-2)45(42,43)38-17-15-37(16-18-38)20-22-9-7-21(8-10-22)11-14-27(39)35-41/h7-14,19,41H,4-6,15-18,20H2,1-3H3,(H,35,39)(H,32,33,40)/b14-11+.

What are the key properties of (E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?

(E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 635.75 g/mol, XLogP of 2.70, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 136645458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).