N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C17H19N5O5S — CID 135870097

IUPACN-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3c(cnn3CCO)c(=O)[nH]2)cc1OC
InChIInChI=1S/C17H19N5O5S/c1-26-12-4-3-10(7-13(12)27-2)19-14(24)9-28-17-20-15-11(16(25)21-17)8-18-22(15)5-6-23/h3-4,7-8,23H,5-6,9H2,1-2H3,(H,19,24)(H,20,21,25)
InChIKeyAALVLHNHNSUWPJ-UHFFFAOYSA-N
MW405.44 g/mol
LogP0.86
Rot. Bonds8

About N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135870097) has the molecular formula C17H19N5O5S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135870097
Molecular FormulaC17H19N5O5S
Molecular Weight405.44 g/mol
Exact Mass405.11
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3c(cnn3CCO)c(=O)[nH]2)cc1OC
InChIInChI=1S/C17H19N5O5S/c1-26-12-4-3-10(7-13(12)27-2)19-14(24)9-28-17-20-15-11(16(25)21-17)8-18-22(15)5-6-23/h3-4,7-8,23H,5-6,9H2,1-2H3,(H,19,24)(H,20,21,25)
InChIKeyAALVLHNHNSUWPJ-UHFFFAOYSA-N
XLogP0.86
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135888181
1-(2-hydroxyethyl)-6-(2-oxopropylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752864
N-(3,4-dimethoxyphenyl)-2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7422886
2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135870110
N-(3-fluorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135437005
methyl 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780502
6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752886
2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135928094
2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 135871150
2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 2042300
N-(5-chloro-2-methoxyphenyl)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637470
6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752824

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135870097) is N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc3c(cnn3CCO)c(=O)[nH]2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is AALVLHNHNSUWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5S/c1-26-12-4-3-10(7-13(12)27-2)19-14(24)9-28-17-20-15-11(16(25)21-17)8-18-22(15)5-6-23/h3-4,7-8,23H,5-6,9H2,1-2H3,(H,19,24)(H,20,21,25).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 405.44 g/mol, XLogP of 0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135870097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).