7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine

C22H31ClN6O3S — CID 90972117

IUPAC7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine
SMILESCCCc1nn(C)c2c1NC(c1cc(S(=O)(=O)N3CCN(C)CC3)ccc1OCC)=NC2Cl
InChIInChI=1S/C22H31ClN6O3S/c1-5-7-17-19-20(28(4)26-17)21(23)25-22(24-19)16-14-15(8-9-18(16)32-6-2)33(30,31)29-12-10-27(3)11-13-29/h8-9,14,21H,5-7,10-13H2,1-4H3,(H,24,25)
InChIKeyUMUQGLZKUXTOSU-UHFFFAOYSA-N
MW495.05 g/mol
LogP2.82
Rot. Bonds7

About 7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine

7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine (PubChem CID 90972117) has the molecular formula C22H31ClN6O3S and a molecular weight of 495.05 g/mol. Its IUPAC name is 7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine
PubChem CID90972117
Molecular FormulaC22H31ClN6O3S
Molecular Weight495.05 g/mol
Exact Mass494.19
IUPAC Name7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine
SMILESCCCc1nn(C)c2c1NC(c1cc(S(=O)(=O)N3CCN(C)CC3)ccc1OCC)=NC2Cl
InChIInChI=1S/C22H31ClN6O3S/c1-5-7-17-19-20(28(4)26-17)21(23)25-22(24-19)16-14-15(8-9-18(16)32-6-2)33(30,31)29-12-10-27(3)11-13-29/h8-9,14,21H,5-7,10-13H2,1-4H3,(H,24,25)
InChIKeyUMUQGLZKUXTOSU-UHFFFAOYSA-N
XLogP2.82
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride
CID 90833028
7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine
CID 91588865
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-6-oxido-3-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 87356709
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
3-(1,7-dimethyl-3-propylpyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,7-dimethyl-3-propylpyrazolo[4,3-d]pyrimidine;molecular iodine;triiodide
CID 160952192
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine
CID 142658200
5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 56838471
butanedioic acid;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135545942
1-amino-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 154631360
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;1-methylpiperazine
CID 165009107
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;2-hydroxypropanoic acid
CID 135474472
6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 25217086

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine?
The IUPAC name of 7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine (CID 90972117) is 7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine is CCCc1nn(C)c2c1NC(c1cc(S(=O)(=O)N3CCN(C)CC3)ccc1OCC)=NC2Cl.
What is the InChIKey of 7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine?
The InChIKey is UMUQGLZKUXTOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN6O3S/c1-5-7-17-19-20(28(4)26-17)21(23)25-22(24-19)16-14-15(8-9-18(16)32-6-2)33(30,31)29-12-10-27(3)11-13-29/h8-9,14,21H,5-7,10-13H2,1-4H3,(H,24,25).
What are the key properties of 7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine?
7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine has a molecular weight of 495.05 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine is sourced from PubChem (CID 90972117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).