5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione

C22H30N6O4S2 — CID 10185702

About 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione

5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione (PubChem CID 10185702) has the molecular formula C22H30N6O4S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione.

Molecular Properties

• Compound Name: 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
• PubChem CID: 10185702
• Molecular Formula: C22H30N6O4S2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.18
• IUPAC Name: 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
• SMILES: CCCc1nn(C)c2c(=S)nc(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OC)[nH]c12
• InChI: InChI=1S/C22H30N6O4S2/c1-4-5-17-19-20(26(2)25-17)22(33)24-21(23-19)16-14-15(6-7-18(16)32-3)34(30,31)28-10-8-27(9-11-28)12-13-29/h6-7,14,29H,4-5,8-13H2,1-3H3,(H,23,24,33)
• InChIKey: WZJQKLYMMKCBAA-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 116.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione (CID 10185702) is 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione.

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

The canonical SMILES for 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione is CCCc1nn(C)c2c(=S)nc(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OC)[nH]c12.

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

The InChIKey is WZJQKLYMMKCBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4S2/c1-4-5-17-19-20(26(2)25-17)22(33)24-21(23-19)16-14-15(6-7-18(16)32-3)34(30,31)28-10-8-27(9-11-28)12-13-29/h6-7,14,29H,4-5,8-13H2,1-3H3,(H,23,24,33).

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

5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione has a molecular weight of 506.65 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione is sourced from PubChem (CID 10185702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).