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

C24H25N5O5S — CID 3282713

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2OC)cc1OC
InChIInChI=1S/C24H25N5O5S/c1-32-18-7-5-4-6-17(18)29-23(31)16-13-26-28-22(16)27-24(29)35-14-21(30)25-11-10-15-8-9-19(33-2)20(12-15)34-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyHVFITVJVORHWCF-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.59
Rot. Bonds10

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 3282713) has the molecular formula C24H25N5O5S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID3282713
Molecular FormulaC24H25N5O5S
Molecular Weight495.56 g/mol
Exact Mass495.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2OC)cc1OC
InChIInChI=1S/C24H25N5O5S/c1-32-18-7-5-4-6-17(18)29-23(31)16-13-26-28-22(16)27-24(29)35-14-21(30)25-11-10-15-8-9-19(33-2)20(12-15)34-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyHVFITVJVORHWCF-UHFFFAOYSA-N
XLogP2.59
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]thio}-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 984185
6-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thio]-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1284154
6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1284155
N-allyl-2-{[5-(2-methoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-phenylacetamide
CID 3236404
N-2,3-dihydro-1,4-benzodioxin-6-yl-2-{[5-(2-ethylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 3237085
2-{[5-(2-bromophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3582212
N-(4-Ethoxyphenyl)-2-{[5-(2-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 3593380
N-(3,4-Dimethoxyphenyl)-2-{[5-(2-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 3593383
2-{[5-(3-chloro-4-methylphenyl)-4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4136784
2-{[5-(4-bromophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4569223
6-[1-(3-Methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 164609136
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({4-oxo-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl}thio)acetamide
CID 3660905

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 3282713) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2OC)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is HVFITVJVORHWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5S/c1-32-18-7-5-4-6-17(18)29-23(31)16-13-26-28-22(16)27-24(29)35-14-21(30)25-11-10-15-8-9-19(33-2)20(12-15)34-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,30)(H,26,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 495.56 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3282713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).