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

C26H33N9O4S — CID 135816362

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

5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-propyl-1-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135816362) has the molecular formula C26H33N9O4S and a molecular weight of 567.68 g/mol. Its IUPAC name is 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-propyl-1-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-propyl-1-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135816362
• Molecular Formula: C26H33N9O4S
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.24
• IUPAC Name: 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-propyl-1-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: CCCc1nn(Cc2ncccn2)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCC)nc12
• InChI: InChI=1S/C26H33N9O4S/c1-4-8-20-22-23(35(32-20)17-21-27-9-7-10-28-21)25(36)31-24(30-22)19-15-18(16-29-26(19)39-6-3)40(37,38)34-13-11-33(5-2)12-14-34/h7,9-10,15-16H,4-6,8,11-14,17H2,1-3H3,(H,30,31,36)
• InChIKey: NVJXZSUMCFZOPH-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 152.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-propyl-1-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135816362) is 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-propyl-1-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-propyl-1-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(Cc2ncccn2)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCC)nc12.

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

The InChIKey is NVJXZSUMCFZOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O4S/c1-4-8-20-22-23(35(32-20)17-21-27-9-7-10-28-21)25(36)31-24(30-22)19-15-18(16-29-26(19)39-6-3)40(37,38)34-13-11-33(5-2)12-14-34/h7,9-10,15-16H,4-6,8,11-14,17H2,1-3H3,(H,30,31,36).

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

5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-propyl-1-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 567.68 g/mol, XLogP of 1.70, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-propyl-1-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135816362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).