5-[2-ethoxy-5-[4-(1,3,5-trihydroxypentan-3-yl)piperidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C27H39N5O7S — CID 146634983

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

5-[2-ethoxy-5-[4-(1,3,5-trihydroxypentan-3-yl)piperidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 146634983) has the molecular formula C27H39N5O7S and a molecular weight of 577.70 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[4-(1,3,5-trihydroxypentan-3-yl)piperidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[2-ethoxy-5-[4-(1,3,5-trihydroxypentan-3-yl)piperidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 146634983
• Molecular Formula: C27H39N5O7S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.26
• IUPAC Name: 5-[2-ethoxy-5-[4-(1,3,5-trihydroxypentan-3-yl)piperidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(O)(CCO)CCO)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C27H39N5O7S/c1-4-6-21-23-24(31(3)30-21)26(35)29-25(28-23)20-17-19(7-8-22(20)39-5-2)40(37,38)32-13-9-18(10-14-32)27(36,11-15-33)12-16-34/h7-8,17-18,33-34,36H,4-6,9-16H2,1-3H3,(H,28,29,35)
• InChIKey: WHPFSTOAAFSHOR-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 170.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[2-ethoxy-5-[4-(1,3,5-trihydroxypentan-3-yl)piperidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 146634983) is 5-[2-ethoxy-5-[4-(1,3,5-trihydroxypentan-3-yl)piperidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[2-ethoxy-5-[4-(1,3,5-trihydroxypentan-3-yl)piperidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(O)(CCO)CCO)CC4)ccc3OCC)nc12.

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

The InChIKey is WHPFSTOAAFSHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O7S/c1-4-6-21-23-24(31(3)30-21)26(35)29-25(28-23)20-17-19(7-8-22(20)39-5-2)40(37,38)32-13-9-18(10-14-32)27(36,11-15-33)12-16-34/h7-8,17-18,33-34,36H,4-6,9-16H2,1-3H3,(H,28,29,35).

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

5-[2-ethoxy-5-[4-(1,3,5-trihydroxypentan-3-yl)piperidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 577.70 g/mol, XLogP of 1.57, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-5-[4-(1,3,5-trihydroxypentan-3-yl)piperidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 146634983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).