4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide

C23H33IN8O4S — CID 135738536

IUPAC4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(/C(N)=N/C)CC4)ccc3OCC)nc12.I
InChIInChI=1S/C23H32N8O4S.HI/c1-5-7-17-19-20(29(4)28-17)22(32)27-21(26-19)16-14-15(8-9-18(16)35-6-2)36(33,34)31-12-10-30(11-13-31)23(24)25-3;/h8-9,14H,5-7,10-13H2,1-4H3,(H2,24,25)(H,26,27,32);1H
InChIKeyVTUQJBHXKKTYFR-UHFFFAOYSA-N
MW644.54 g/mol
LogP1.54
Rot. Bonds7

About 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 135738536) has the molecular formula C23H33IN8O4S and a molecular weight of 644.54 g/mol. Its IUPAC name is 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID135738536
Molecular FormulaC23H33IN8O4S
Molecular Weight644.54 g/mol
Exact Mass644.14
IUPAC Name4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(/C(N)=N/C)CC4)ccc3OCC)nc12.I
InChIInChI=1S/C23H32N8O4S.HI/c1-5-7-17-19-20(29(4)28-17)22(32)27-21(26-19)16-14-15(8-9-18(16)35-6-2)36(33,34)31-12-10-30(11-13-31)23(24)25-3;/h8-9,14H,5-7,10-13H2,1-4H3,(H2,24,25)(H,26,27,32);1H
InChIKeyVTUQJBHXKKTYFR-UHFFFAOYSA-N
XLogP1.54
TPSA151.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.54
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 135738536) is 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(/C(N)=N/C)CC4)ccc3OCC)nc12.I.
What is the InChIKey of 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is VTUQJBHXKKTYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O4S.HI/c1-5-7-17-19-20(29(4)28-17)22(32)27-21(26-19)16-14-15(8-9-18(16)35-6-2)36(33,34)31-12-10-30(11-13-31)23(24)25-3;/h8-9,14H,5-7,10-13H2,1-4H3,(H2,24,25)(H,26,27,32);1H.
What are the key properties of 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 644.54 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 135738536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).