2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate

C22H29N5O6S — CID 136618789

IUPAC2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(C)CCOC(C)=O)ccc3OCC)nc12
InChIInChI=1S/C22H29N5O6S/c1-6-8-17-19-20(27(5)25-17)22(29)24-21(23-19)16-13-15(9-10-18(16)32-7-2)34(30,31)26(4)11-12-33-14(3)28/h9-10,13H,6-8,11-12H2,1-5H3,(H,23,24,29)
InChIKeyFBRRKKSSLPXUTQ-UHFFFAOYSA-N
MW491.57 g/mol
LogP1.86
Rot. Bonds10

About 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate

2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate (PubChem CID 136618789) has the molecular formula C22H29N5O6S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate.

Molecular Properties

Compound Name2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate
PubChem CID136618789
Molecular FormulaC22H29N5O6S
Molecular Weight491.57 g/mol
Exact Mass491.18
IUPAC Name2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(C)CCOC(C)=O)ccc3OCC)nc12
InChIInChI=1S/C22H29N5O6S/c1-6-8-17-19-20(27(5)25-17)22(29)24-21(23-19)16-13-15(9-10-18(16)32-7-2)34(30,31)26(4)11-12-33-14(3)28/h9-10,13H,6-8,11-12H2,1-5H3,(H,23,24,29)
InChIKeyFBRRKKSSLPXUTQ-UHFFFAOYSA-N
XLogP1.86
TPSA136.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate
CID 135771998
2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate
CID 135798066
2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 161415886
3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate
CID 135513456
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 136862437
1-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]propane-1,2-dione
CID 162360816
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
ethyl 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 135529005
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 135798080

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate?
The IUPAC name of 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate (CID 136618789) is 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate.
What is the SMILES notation for 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate?
The canonical SMILES for 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(C)CCOC(C)=O)ccc3OCC)nc12.
What is the InChIKey of 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate?
The InChIKey is FBRRKKSSLPXUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6S/c1-6-8-17-19-20(27(5)25-17)22(29)24-21(23-19)16-13-15(9-10-18(16)32-7-2)34(30,31)26(4)11-12-33-14(3)28/h9-10,13H,6-8,11-12H2,1-5H3,(H,23,24,29).
What are the key properties of 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate?
2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate has a molecular weight of 491.57 g/mol, XLogP of 1.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate is sourced from PubChem (CID 136618789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).