5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

C28H41N7O5S — CID 151273748

About 5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 151273748) has the molecular formula C28H41N7O5S and a molecular weight of 587.75 g/mol. Its IUPAC name is 5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 151273748
• Molecular Formula: C28H41N7O5S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.29
• IUPAC Name: 5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CCCOc1ccc(S(=O)(=O)C2CN(C)CCN2)cc1-c1nc2c(CCC)n(CCN3CCOCC3)nc2c(=O)[nH]1
• InChI: InChI=1S/C28H41N7O5S/c1-4-6-22-25-26(32-35(22)12-11-34-13-16-39-17-14-34)28(36)31-27(30-25)21-18-20(7-8-23(21)40-15-5-2)41(37,38)24-19-33(3)10-9-29-24/h7-8,18,24,29H,4-6,9-17,19H2,1-3H3,(H,30,31,36)
• InChIKey: NWXSYFIWRSJHML-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 134.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 151273748) is 5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCOc1ccc(S(=O)(=O)C2CN(C)CCN2)cc1-c1nc2c(CCC)n(CCN3CCOCC3)nc2c(=O)[nH]1.

What is the InChIKey of 5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The InChIKey is NWXSYFIWRSJHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O5S/c1-4-6-22-25-26(32-35(22)12-11-34-13-16-39-17-14-34)28(36)31-27(30-25)21-18-20(7-8-23(21)40-15-5-2)41(37,38)24-19-33(3)10-9-29-24/h7-8,18,24,29H,4-6,9-17,19H2,1-3H3,(H,30,31,36).

What are the key properties of 5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 587.75 g/mol, XLogP of 1.49, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 151273748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).