2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide

C21H18FN5O2S — CID 50789804

IUPAC2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
SMILESCn1cc2nc(SCC(=O)Nc3ccccc3)n(Cc3ccc(F)cc3)c(=O)c2n1
InChIInChI=1S/C21H18FN5O2S/c1-26-12-17-19(25-26)20(29)27(11-14-7-9-15(22)10-8-14)21(24-17)30-13-18(28)23-16-5-3-2-4-6-16/h2-10,12H,11,13H2,1H3,(H,23,28)
InChIKeyGHMMOUPLHNUUFL-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.05
Rot. Bonds6

About 2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide

2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide (PubChem CID 50789804) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
PubChem CID50789804
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
SMILESCn1cc2nc(SCC(=O)Nc3ccccc3)n(Cc3ccc(F)cc3)c(=O)c2n1
InChIInChI=1S/C21H18FN5O2S/c1-26-12-17-19(25-26)20(29)27(11-14-7-9-15(22)10-8-14)21(24-17)30-13-18(28)23-16-5-3-2-4-6-16/h2-10,12H,11,13H2,1H3,(H,23,28)
InChIKeyGHMMOUPLHNUUFL-UHFFFAOYSA-N
XLogP3.05
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-benzyl-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(4-chlorophenyl)acetamide
CID 50789803
2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
CID 20937459
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2618941
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 46860880
N-[4-(difluoromethoxy)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2495677
N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46860855
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621735
N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 22424342
2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 20937378
N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 22589736
N-(3-acetamidophenyl)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925278
2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20937482

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide (CID 50789804) is 2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide is Cn1cc2nc(SCC(=O)Nc3ccccc3)n(Cc3ccc(F)cc3)c(=O)c2n1.
What is the InChIKey of 2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide?
The InChIKey is GHMMOUPLHNUUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-26-12-17-19(25-26)20(29)27(11-14-7-9-15(22)10-8-14)21(24-17)30-13-18(28)23-16-5-3-2-4-6-16/h2-10,12H,11,13H2,1H3,(H,23,28).
What are the key properties of 2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide?
2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide has a molecular weight of 423.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 50789804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).