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

C23H33N7O5S — CID 135536943

IUPAC5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCOC)nc2c(=O)[nH]1
InChIInChI=1S/C23H33N7O5S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29/h14-15H,5-13H2,1-4H3,(H,25,26,31)
InChIKeyYPFZMBHKIVDSNR-UHFFFAOYSA-N
MW519.63 g/mol
LogP1.12
Rot. Bonds10

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

5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135536943) has the molecular formula C23H33N7O5S and a molecular weight of 519.63 g/mol. Its IUPAC name is 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135536943
Molecular FormulaC23H33N7O5S
Molecular Weight519.63 g/mol
Exact Mass519.23
IUPAC Name5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCOC)nc2c(=O)[nH]1
InChIInChI=1S/C23H33N7O5S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29/h14-15H,5-13H2,1-4H3,(H,25,26,31)
InChIKeyYPFZMBHKIVDSNR-UHFFFAOYSA-N
XLogP1.12
TPSA135.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135536943) is 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCOC)nc2c(=O)[nH]1.
What is the InChIKey of 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is YPFZMBHKIVDSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O5S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29/h14-15H,5-13H2,1-4H3,(H,25,26,31).
What are the key properties of 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 519.63 g/mol, XLogP of 1.12, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135536943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).