1,4-dioxane;bis(5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one)

C48H68N12O10S2 — CID 139204841

About 1,4-dioxane;bis(5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one)

1,4-dioxane;bis(5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one) (PubChem CID 139204841) has the molecular formula C48H68N12O10S2 and a molecular weight of 1037.28 g/mol. Its IUPAC name is 1,4-dioxane;bis(5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one).

Molecular Properties

• Compound Name: 1,4-dioxane;bis(5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one)
• PubChem CID: 139204841
• Molecular Formula: C48H68N12O10S2
• Molecular Weight: 1037.28 g/mol
• Exact Mass: 1036.46
• IUPAC Name: 1,4-dioxane;bis(5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one)
• SMILES: C1COCCO1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
• InChI: InChI=1S/2C22H30N6O4S.C4H8O2/c2*1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;1-2-6-4-3-5-1/h2*8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);1-4H2
• InChIKey: VWGSVZFJAKNLRC-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 245.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.28
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;bis(5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one)?

The IUPAC name of 1,4-dioxane;bis(5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one) (CID 139204841) is 1,4-dioxane;bis(5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one).

What is the SMILES notation for 1,4-dioxane;bis(5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one)?

The canonical SMILES for 1,4-dioxane;bis(5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one) is C1COCCO1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.

What is the InChIKey of 1,4-dioxane;bis(5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one)?

The InChIKey is VWGSVZFJAKNLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H30N6O4S.C4H8O2/c2*1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;1-2-6-4-3-5-1/h2*8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);1-4H2.

What are the key properties of 1,4-dioxane;bis(5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one)?

1,4-dioxane;bis(5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one) has a molecular weight of 1037.28 g/mol, XLogP of 3.26, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dioxane;bis(5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one) is sourced from PubChem (CID 139204841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).