N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C24H23F2N5O2S — CID 53050344

IUPACN-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCn1nc(C)c2nc(SCC(=O)Nc3cc(F)ccc3F)n(Cc3ccc(C)cc3)c(=O)c21
InChIInChI=1S/C24H23F2N5O2S/c1-4-31-22-21(15(3)29-31)28-24(30(23(22)33)12-16-7-5-14(2)6-8-16)34-13-20(32)27-19-11-17(25)9-10-18(19)26/h5-11H,4,12-13H2,1-3H3,(H,27,32)
InChIKeyCXNNVVAUCWROEA-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.29
Rot. Bonds7

About N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide

N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 53050344) has the molecular formula C24H23F2N5O2S and a molecular weight of 483.54 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID53050344
Molecular FormulaC24H23F2N5O2S
Molecular Weight483.54 g/mol
Exact Mass483.15
IUPAC NameN-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCn1nc(C)c2nc(SCC(=O)Nc3cc(F)ccc3F)n(Cc3ccc(C)cc3)c(=O)c21
InChIInChI=1S/C24H23F2N5O2S/c1-4-31-22-21(15(3)29-31)28-24(30(23(22)33)12-16-7-5-14(2)6-8-16)34-13-20(32)27-19-11-17(25)9-10-18(19)26/h5-11H,4,12-13H2,1-3H3,(H,27,32)
InChIKeyCXNNVVAUCWROEA-UHFFFAOYSA-N
XLogP4.29
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050473
N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050572
2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide
CID 53050347
1-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 53050362
N-(4-chlorophenyl)-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050627
2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 53050629
6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 53050402
2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 53050618
2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53050455
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 53050514
2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 53050738
N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050670

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 53050344) is N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide is CCn1nc(C)c2nc(SCC(=O)Nc3cc(F)ccc3F)n(Cc3ccc(C)cc3)c(=O)c21.
What is the InChIKey of N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is CXNNVVAUCWROEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2S/c1-4-31-22-21(15(3)29-31)28-24(30(23(22)33)12-16-7-5-14(2)6-8-16)34-13-20(32)27-19-11-17(25)9-10-18(19)26/h5-11H,4,12-13H2,1-3H3,(H,27,32).
What are the key properties of N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 483.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 53050344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).