5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione

C23H32N6O3S2 — CID 56838471

About 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione

5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione (PubChem CID 56838471) has the molecular formula C23H32N6O3S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione.

Molecular Properties

• Compound Name: 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
• PubChem CID: 56838471
• Molecular Formula: C23H32N6O3S2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.20
• IUPAC Name: 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
• SMILES: CCCc1nn(C)c2c(=S)nc(-c3cc(S(=O)(=O)N4CCCN(C)CC4)ccc3OCC)[nH]c12
• InChI: InChI=1S/C23H32N6O3S2/c1-5-8-18-20-21(28(4)26-18)23(33)25-22(24-20)17-15-16(9-10-19(17)32-6-2)34(30,31)29-12-7-11-27(3)13-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,33)
• InChIKey: HCZGILAVRHQHOH-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione?

The IUPAC name of 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione (CID 56838471) is 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione.

What is the SMILES notation for 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione?

The canonical SMILES for 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione is CCCc1nn(C)c2c(=S)nc(-c3cc(S(=O)(=O)N4CCCN(C)CC4)ccc3OCC)[nH]c12.

What is the InChIKey of 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione?

The InChIKey is HCZGILAVRHQHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S2/c1-5-8-18-20-21(28(4)26-18)23(33)25-22(24-20)17-15-16(9-10-19(17)32-6-2)34(30,31)29-12-7-11-27(3)13-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,33).

What are the key properties of 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione?

5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione has a molecular weight of 504.68 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione is sourced from PubChem (CID 56838471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).