2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate

C24H33N5O6S — CID 135771998

IUPAC2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate
SMILESCCCOc1ccc(S(=O)(=O)N(CC)CCOC(C)=O)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C24H33N5O6S/c1-6-9-19-21-22(28(5)27-19)24(31)26-23(25-21)18-15-17(10-11-20(18)35-13-7-2)36(32,33)29(8-3)12-14-34-16(4)30/h10-11,15H,6-9,12-14H2,1-5H3,(H,25,26,31)
InChIKeyVMVJJZPQNBVNKF-UHFFFAOYSA-N
MW519.62 g/mol
LogP2.64
Rot. Bonds12

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

2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate (PubChem CID 135771998) has the molecular formula C24H33N5O6S and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate.

Molecular Properties

Compound Name2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate
PubChem CID135771998
Molecular FormulaC24H33N5O6S
Molecular Weight519.62 g/mol
Exact Mass519.22
IUPAC Name2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate
SMILESCCCOc1ccc(S(=O)(=O)N(CC)CCOC(C)=O)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C24H33N5O6S/c1-6-9-19-21-22(28(5)27-19)24(31)26-23(25-21)18-15-17(10-11-20(18)35-13-7-2)36(32,33)29(8-3)12-14-34-16(4)30/h10-11,15H,6-9,12-14H2,1-5H3,(H,25,26,31)
InChIKeyVMVJJZPQNBVNKF-UHFFFAOYSA-N
XLogP2.64
TPSA136.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
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
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
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate
CID 59868518
N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 135798117
N-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide
CID 135771989
2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate
CID 142642417
N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
CID 135771974
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-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate?
The IUPAC name of 2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate (CID 135771998) is 2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate.
What is the SMILES notation for 2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate?
The canonical SMILES for 2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate is CCCOc1ccc(S(=O)(=O)N(CC)CCOC(C)=O)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate?
The InChIKey is VMVJJZPQNBVNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O6S/c1-6-9-19-21-22(28(5)27-19)24(31)26-23(25-21)18-15-17(10-11-20(18)35-13-7-2)36(32,33)29(8-3)12-14-34-16(4)30/h10-11,15H,6-9,12-14H2,1-5H3,(H,25,26,31).
What are the key properties of 2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate?
2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate has a molecular weight of 519.62 g/mol, XLogP of 2.64, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate is sourced from PubChem (CID 135771998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).