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

C24H23F2N5O3S — CID 53050473

IUPACN-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCn1nc(C)c2nc(SCC(=O)Nc3cc(F)ccc3F)n(Cc3ccccc3OC)c(=O)c21
InChIInChI=1S/C24H23F2N5O3S/c1-4-31-22-21(14(2)29-31)28-24(30(23(22)33)12-15-7-5-6-8-19(15)34-3)35-13-20(32)27-18-11-16(25)9-10-17(18)26/h5-11H,4,12-13H2,1-3H3,(H,27,32)
InChIKeyFAWDVJOXAATOSE-UHFFFAOYSA-N
MW499.54 g/mol
LogP3.99
Rot. Bonds8

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

N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 53050473) has the molecular formula C24H23F2N5O3S and a molecular weight of 499.54 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID53050473
Molecular FormulaC24H23F2N5O3S
Molecular Weight499.54 g/mol
Exact Mass499.15
IUPAC NameN-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCn1nc(C)c2nc(SCC(=O)Nc3cc(F)ccc3F)n(Cc3ccccc3OC)c(=O)c21
InChIInChI=1S/C24H23F2N5O3S/c1-4-31-22-21(14(2)29-31)28-24(30(23(22)33)12-15-7-5-6-8-19(15)34-3)35-13-20(32)27-18-11-16(25)9-10-17(18)26/h5-11H,4,12-13H2,1-3H3,(H,27,32)
InChIKeyFAWDVJOXAATOSE-UHFFFAOYSA-N
XLogP3.99
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53050455
N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050344
1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 53050489
N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050572
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 53050500
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
N-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050735
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
N-(2-chloro-5-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921785
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
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-cyclohexylacetamide
CID 53050493

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 53050473) is N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide is CCn1nc(C)c2nc(SCC(=O)Nc3cc(F)ccc3F)n(Cc3ccccc3OC)c(=O)c21.
What is the InChIKey of N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is FAWDVJOXAATOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3S/c1-4-31-22-21(14(2)29-31)28-24(30(23(22)33)12-15-7-5-6-8-19(15)34-3)35-13-20(32)27-18-11-16(25)9-10-17(18)26/h5-11H,4,12-13H2,1-3H3,(H,27,32).
What are the key properties of N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 499.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 53050473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).