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

C22H21N5O4S — CID 4073674

IUPACN-(3,4-dimethoxyphenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2C)cc1OC
InChIInChI=1S/C22H21N5O4S/c1-13-6-4-5-7-16(13)27-21(29)15-11-23-26-20(15)25-22(27)32-12-19(28)24-14-8-9-17(30-2)18(10-14)31-3/h4-11H,12H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyHFTOBEHNMRICER-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.17
Rot. Bonds7

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

N-(3,4-dimethoxyphenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 4073674) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID4073674
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2C)cc1OC
InChIInChI=1S/C22H21N5O4S/c1-13-6-4-5-7-16(13)27-21(29)15-11-23-26-20(15)25-22(27)32-12-19(28)24-14-8-9-17(30-2)18(10-14)31-3/h4-11H,12H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyHFTOBEHNMRICER-UHFFFAOYSA-N
XLogP3.17
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 4073674) is N-(3,4-dimethoxyphenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2C)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is HFTOBEHNMRICER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-13-6-4-5-7-16(13)27-21(29)15-11-23-26-20(15)25-22(27)32-12-19(28)24-14-8-9-17(30-2)18(10-14)31-3/h4-11H,12H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 451.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 4073674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).