5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

C34H38N8O6S — CID 135529109

About 5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135529109) has the molecular formula C34H38N8O6S and a molecular weight of 686.80 g/mol. Its IUPAC name is 5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 135529109
• Molecular Formula: C34H38N8O6S
• Molecular Weight: 686.80 g/mol
• Exact Mass: 686.26
• IUPAC Name: 5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CCCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC5COc6ccccc6O5)CC4)cnc3OCC)[nH]c(=O)c2nn1Cc1ccccn1
• InChI: InChI=1S/C34H38N8O6S/c1-3-9-27-30-31(39-42(27)20-23-10-7-8-13-35-23)33(43)38-32(37-30)26-18-25(19-36-34(26)46-4-2)49(44,45)41-16-14-40(15-17-41)21-24-22-47-28-11-5-6-12-29(28)48-24/h5-8,10-13,18-19,24H,3-4,9,14-17,20-22H2,1-2H3,(H,37,38,43)
• InChIKey: QRNGVMCIBQDVEC-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 157.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.80
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135529109) is 5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC5COc6ccccc6O5)CC4)cnc3OCC)[nH]c(=O)c2nn1Cc1ccccn1.

What is the InChIKey of 5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The InChIKey is QRNGVMCIBQDVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O6S/c1-3-9-27-30-31(39-42(27)20-23-10-7-8-13-35-23)33(43)38-32(37-30)26-18-25(19-36-34(26)46-4-2)49(44,45)41-16-14-40(15-17-41)21-24-22-47-28-11-5-6-12-29(28)48-24/h5-8,10-13,18-19,24H,3-4,9,14-17,20-22H2,1-2H3,(H,37,38,43).

What are the key properties of 5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 686.80 g/mol, XLogP of 3.12, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135529109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).