N-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

C22H20ClN5OS — CID 993511

IUPACN-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1ncnc2c1cnn2CCc1ccccc1
InChIInChI=1S/C22H20ClN5OS/c1-15-18(23)8-5-9-19(15)27-20(29)13-30-22-17-12-26-28(21(17)24-14-25-22)11-10-16-6-3-2-4-7-16/h2-9,12,14H,10-11,13H2,1H3,(H,27,29)
InChIKeyBWFZIVSAGMBMPX-UHFFFAOYSA-N
MW437.96 g/mol
LogP4.76
Rot. Bonds7

About N-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

N-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 993511) has the molecular formula C22H20ClN5OS and a molecular weight of 437.96 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID993511
Molecular FormulaC22H20ClN5OS
Molecular Weight437.96 g/mol
Exact Mass437.11
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1ncnc2c1cnn2CCc1ccccc1
InChIInChI=1S/C22H20ClN5OS/c1-15-18(23)8-5-9-19(15)27-20(29)13-30-22-17-12-26-28(21(17)24-14-25-22)11-10-16-6-3-2-4-7-16/h2-9,12,14H,10-11,13H2,1H3,(H,27,29)
InChIKeyBWFZIVSAGMBMPX-UHFFFAOYSA-N
XLogP4.76
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 859496
N-(3-chlorophenyl)-1-(2-chloro-2-phenyl-ethyl)-6-ethylsulfanyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23655878
ethyl 2-(2-((1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetamido)acetate
CID 652284
N-(4-Acetylamino-phenyl)-2-(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetamide
CID 3652913
N-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70687063
N-(3-chlorophenyl)-1-(2-chloro-2-phenyl-ethyl)-6-methylsulfanyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23655682
N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53484203
N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 56676037
4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
CID 57398563
N-(3-chlorophenyl)-6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118725867
N-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118725872
1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 118725877

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (CID 993511) is N-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is Cc1c(Cl)cccc1NC(=O)CSc1ncnc2c1cnn2CCc1ccccc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is BWFZIVSAGMBMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS/c1-15-18(23)8-5-9-19(15)27-20(29)13-30-22-17-12-26-28(21(17)24-14-25-22)11-10-16-6-3-2-4-7-16/h2-9,12,14H,10-11,13H2,1H3,(H,27,29).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
N-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 437.96 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 993511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).