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

C22H21N5O3S — CID 5043410

IUPACN-(3,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C22H21N5O3S/c1-13-4-5-15(10-14(13)2)24-19(28)12-31-22-25-20-18(11-23-26-20)21(29)27(22)16-6-8-17(30-3)9-7-16/h4-11H,12H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyITNLCNGGNITWBA-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.47
Rot. Bonds6

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

N-(3,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 5043410) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID5043410
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC NameN-(3,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C22H21N5O3S/c1-13-4-5-15(10-14(13)2)24-19(28)12-31-22-25-20-18(11-23-26-20)21(29)27(22)16-6-8-17(30-3)9-7-16/h4-11H,12H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyITNLCNGGNITWBA-UHFFFAOYSA-N
XLogP3.47
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 5043410) is N-(3,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3[nH]ncc3c2=O)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is ITNLCNGGNITWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-13-4-5-15(10-14(13)2)24-19(28)12-31-22-25-20-18(11-23-26-20)21(29)27(22)16-6-8-17(30-3)9-7-16/h4-11H,12H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(3,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 5043410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).