5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxy-3-pyridinyl]-3-pyridin-3-yl-2-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

C29H32N10O4S — CID 135431037

About 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxy-3-pyridinyl]-3-pyridin-3-yl-2-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxy-3-pyridinyl]-3-pyridin-3-yl-2-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135431037) has the molecular formula C29H32N10O4S and a molecular weight of 616.71 g/mol. Its IUPAC name is 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxy-3-pyridinyl]-3-pyridin-3-yl-2-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxy-3-pyridinyl]-3-pyridin-3-yl-2-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 135431037
• Molecular Formula: C29H32N10O4S
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.23
• IUPAC Name: 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxy-3-pyridinyl]-3-pyridin-3-yl-2-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(-c3cccnc3)n(Cc3ncccn3)nc2c(=O)[nH]1
• InChI: InChI=1S/C29H32N10O4S/c1-3-15-43-29-22(16-21(18-33-29)44(41,42)38-13-11-37(4-2)12-14-38)27-34-24-25(28(40)35-27)36-39(19-23-31-9-6-10-32-23)26(24)20-7-5-8-30-17-20/h5-10,16-18H,3-4,11-15,19H2,1-2H3,(H,34,35,40)
• InChIKey: VCEBQBNJLGYLCE-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 164.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxy-3-pyridinyl]-3-pyridin-3-yl-2-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135431037) is 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxy-3-pyridinyl]-3-pyridin-3-yl-2-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxy-3-pyridinyl]-3-pyridin-3-yl-2-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(-c3cccnc3)n(Cc3ncccn3)nc2c(=O)[nH]1.

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

The InChIKey is VCEBQBNJLGYLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N10O4S/c1-3-15-43-29-22(16-21(18-33-29)44(41,42)38-13-11-37(4-2)12-14-38)27-34-24-25(28(40)35-27)36-39(19-23-31-9-6-10-32-23)26(24)20-7-5-8-30-17-20/h5-10,16-18H,3-4,11-15,19H2,1-2H3,(H,34,35,40).

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

5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxy-3-pyridinyl]-3-pyridin-3-yl-2-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 616.71 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxy-3-pyridinyl]-3-pyridin-3-yl-2-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135431037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).