2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide

C21H17F2N5O2S — CID 112770726

IUPAC2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1ccccc1OC(F)F
InChIInChI=1S/C21H17F2N5O2S/c22-21(23)30-17-9-5-4-8-16(17)27-18(29)12-31-20-15-10-26-28(19(15)24-13-25-20)11-14-6-2-1-3-7-14/h1-10,13,21H,11-12H2,(H,27,29)
InChIKeySYGSNGBWGGRFAO-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.21
Rot. Bonds8

About 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide

2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide (PubChem CID 112770726) has the molecular formula C21H17F2N5O2S and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide
PubChem CID112770726
Molecular FormulaC21H17F2N5O2S
Molecular Weight441.46 g/mol
Exact Mass441.11
IUPAC Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1ccccc1OC(F)F
InChIInChI=1S/C21H17F2N5O2S/c22-21(23)30-17-9-5-4-8-16(17)27-18(29)12-31-20-15-10-26-28(19(15)24-13-25-20)11-14-6-2-1-3-7-14/h1-10,13,21H,11-12H2,(H,27,29)
InChIKeySYGSNGBWGGRFAO-UHFFFAOYSA-N
XLogP4.21
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 4017402
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide
CID 3533533
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 3346813
ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate
CID 665742
2-[1-(2-hydroxyethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 701292
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 3697462
N-[2-(difluoromethoxy)phenyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyacetamide
CID 2470090
N-[2-(difluoromethoxy)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 2591520
2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid
CID 5019415
N-[2-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 2994410
1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine
CID 16729550
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 2454668

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide (CID 112770726) is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide is O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1ccccc1OC(F)F.
What is the InChIKey of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide?
The InChIKey is SYGSNGBWGGRFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2S/c22-21(23)30-17-9-5-4-8-16(17)27-18(29)12-31-20-15-10-26-28(19(15)24-13-25-20)11-14-6-2-1-3-7-14/h1-10,13,21H,11-12H2,(H,27,29).
What are the key properties of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide?
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide has a molecular weight of 441.46 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 112770726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).