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

C21H29N7O5S — CID 135767311

IUPAC3-ethoxy-5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(OCC)n(C)nc2c(=O)[nH]1
InChIInChI=1S/C21H29N7O5S/c1-5-27-8-10-28(11-9-27)34(30,31)14-12-15(20(22-13-14)32-6-2)18-23-17-16(19(29)24-18)25-26(4)21(17)33-7-3/h12-13H,5-11H2,1-4H3,(H,23,24,29)
InChIKeyGJNOZOKSMMRVEG-UHFFFAOYSA-N
MW491.57 g/mol
LogP0.84
Rot. Bonds8

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

3-ethoxy-5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135767311) has the molecular formula C21H29N7O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-ethoxy-5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-ethoxy-5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135767311
Molecular FormulaC21H29N7O5S
Molecular Weight491.57 g/mol
Exact Mass491.20
IUPAC Name3-ethoxy-5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(OCC)n(C)nc2c(=O)[nH]1
InChIInChI=1S/C21H29N7O5S/c1-5-27-8-10-28(11-9-27)34(30,31)14-12-15(20(22-13-14)32-6-2)18-23-17-16(19(29)24-18)25-26(4)21(17)33-7-3/h12-13H,5-11H2,1-4H3,(H,23,24,29)
InChIKeyGJNOZOKSMMRVEG-UHFFFAOYSA-N
XLogP0.84
TPSA135.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135462939
5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135469678
2-cyclobutyl-5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135790106
5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135810290
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
5-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2,3-dimethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135723151
6-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-1-ethyl-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135850605
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
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
5-(5-amino-2-ethoxy-3-pyridinyl)-2-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135730637
5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-ethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135738539
1-methyl-5-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propoxy-3-pyridinyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135730634

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-ethoxy-5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135767311) is 3-ethoxy-5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-ethoxy-5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-ethoxy-5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(OCC)n(C)nc2c(=O)[nH]1.
What is the InChIKey of 3-ethoxy-5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is GJNOZOKSMMRVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O5S/c1-5-27-8-10-28(11-9-27)34(30,31)14-12-15(20(22-13-14)32-6-2)18-23-17-16(19(29)24-18)25-26(4)21(17)33-7-3/h12-13H,5-11H2,1-4H3,(H,23,24,29).
What are the key properties of 3-ethoxy-5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
3-ethoxy-5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 491.57 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135767311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).