2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

C18H21N5O2S — CID 51202556

IUPAC2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(CSCCNC(=O)Cn2cnc3c(cnn3C)c2=O)cc1
InChIInChI=1S/C18H21N5O2S/c1-13-3-5-14(6-4-13)11-26-8-7-19-16(24)10-23-12-20-17-15(18(23)25)9-21-22(17)2/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,24)
InChIKeyPURJUKFGXUWUIV-UHFFFAOYSA-N
MW371.47 g/mol
LogP1.49
Rot. Bonds7

About 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 51202556) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID51202556
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(CSCCNC(=O)Cn2cnc3c(cnn3C)c2=O)cc1
InChIInChI=1S/C18H21N5O2S/c1-13-3-5-14(6-4-13)11-26-8-7-19-16(24)10-23-12-20-17-15(18(23)25)9-21-22(17)2/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,24)
InChIKeyPURJUKFGXUWUIV-UHFFFAOYSA-N
XLogP1.49
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 35828474
N-[(4-chlorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 25399300
N-[2-(4-methoxyphenyl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 27559368
2-(4-methylanilino)-N'-[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]acetohydrazide
CID 55497955
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetohydrazide
CID 19616734
N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 2138499
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 42010194
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 27559456
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 41493030
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-methylphenyl)acetamide
CID 22423881
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 24644271
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 41484268

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 51202556) is 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is Cc1ccc(CSCCNC(=O)Cn2cnc3c(cnn3C)c2=O)cc1.
What is the InChIKey of 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is PURJUKFGXUWUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-13-3-5-14(6-4-13)11-26-8-7-19-16(24)10-23-12-20-17-15(18(23)25)9-21-22(17)2/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,24).
What are the key properties of 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 371.47 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 51202556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).