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

C28H34N6O4S — CID 169437714

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

5-[2-ethoxy-5-[4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 169437714) has the molecular formula C28H34N6O4S and a molecular weight of 555.72 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[2-ethoxy-5-[4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 169437714
• Molecular Formula: C28H34N6O4S
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.27
• IUPAC Name: 5-[2-ethoxy-5-[4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: [2H]c1c([2H])c([2H])c(CN2CCN(S(=O)(=O)c3ccc(OCC)c(-c4nc5c(CCC)nn(C)c5c(=O)[nH]4)c3)CC2)c([2H])c1[2H]
• InChI: InChI=1S/C28H34N6O4S/c1-4-9-23-25-26(32(3)31-23)28(35)30-27(29-25)22-18-21(12-13-24(22)38-5-2)39(36,37)34-16-14-33(15-17-34)19-20-10-7-6-8-11-20/h6-8,10-13,18H,4-5,9,14-17,19H2,1-3H3,(H,29,30,35)/i6D,7D,8D,10D,11D
• InChIKey: ZNBBYJQSWODKSY-GUKFMUDKSA-N
• XLogP: 3.18
• TPSA: 113.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[2-ethoxy-5-[4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 169437714) is 5-[2-ethoxy-5-[4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazin-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-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[2-ethoxy-5-[4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is [2H]c1c([2H])c([2H])c(CN2CCN(S(=O)(=O)c3ccc(OCC)c(-c4nc5c(CCC)nn(C)c5c(=O)[nH]4)c3)CC2)c([2H])c1[2H].

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

The InChIKey is ZNBBYJQSWODKSY-GUKFMUDKSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-4-9-23-25-26(32(3)31-23)28(35)30-27(29-25)22-18-21(12-13-24(22)38-5-2)39(36,37)34-16-14-33(15-17-34)19-20-10-7-6-8-11-20/h6-8,10-13,18H,4-5,9,14-17,19H2,1-3H3,(H,29,30,35)/i6D,7D,8D,10D,11D.

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

5-[2-ethoxy-5-[4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 555.72 g/mol, XLogP of 3.18, 9 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-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 169437714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).