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

C23H22BrN5O4S — CID 4569223

IUPAC2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H22BrN5O4S/c1-32-18-8-3-14(11-19(18)33-2)9-10-25-20(30)13-34-23-27-21-17(12-26-28-21)22(31)29(23)16-6-4-15(24)5-7-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyAPLPSKZQNKTRFT-UHFFFAOYSA-N
MW544.43 g/mol
LogP3.34
Rot. Bonds9

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

2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 4569223) has the molecular formula C23H22BrN5O4S and a molecular weight of 544.43 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID4569223
Molecular FormulaC23H22BrN5O4S
Molecular Weight544.43 g/mol
Exact Mass543.06
IUPAC Name2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H22BrN5O4S/c1-32-18-8-3-14(11-19(18)33-2)9-10-25-20(30)13-34-23-27-21-17(12-26-28-21)22(31)29(23)16-6-4-15(24)5-7-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyAPLPSKZQNKTRFT-UHFFFAOYSA-N
XLogP3.34
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4051902
2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3646420
5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4052973
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936236
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 42734596
2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 46857402
N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857422
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 3262699
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 135648213
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936184
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528866
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 18558607

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 4569223) is 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is APLPSKZQNKTRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O4S/c1-32-18-8-3-14(11-19(18)33-2)9-10-25-20(30)13-34-23-27-21-17(12-26-28-21)22(31)29(23)16-6-4-15(24)5-7-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,30)(H,26,28).
What are the key properties of 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 544.43 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 4569223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).