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

C20H15ClFN5OS — CID 2040063

IUPACN-(3-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(F)c(Cl)c4)ncnc32)cc1
InChIInChI=1S/C20H15ClFN5OS/c1-12-2-5-14(6-3-12)27-19-15(9-25-27)20(24-11-23-19)29-10-18(28)26-13-4-7-17(22)16(21)8-13/h2-9,11H,10H2,1H3,(H,26,28)
InChIKeyPPMQXDSWJJSKQW-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.65
Rot. Bonds5

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

N-(3-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 2040063) has the molecular formula C20H15ClFN5OS and a molecular weight of 427.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID2040063
Molecular FormulaC20H15ClFN5OS
Molecular Weight427.89 g/mol
Exact Mass427.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(F)c(Cl)c4)ncnc32)cc1
InChIInChI=1S/C20H15ClFN5OS/c1-12-2-5-14(6-3-12)27-19-15(9-25-27)20(24-11-23-19)29-10-18(28)26-13-4-7-17(22)16(21)8-13/h2-9,11H,10H2,1H3,(H,26,28)
InChIKeyPPMQXDSWJJSKQW-UHFFFAOYSA-N
XLogP4.65
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (CID 2040063) is N-(3-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(F)c(Cl)c4)ncnc32)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is PPMQXDSWJJSKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5OS/c1-12-2-5-14(6-3-12)27-19-15(9-25-27)20(24-11-23-19)29-10-18(28)26-13-4-7-17(22)16(21)8-13/h2-9,11H,10H2,1H3,(H,26,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
N-(3-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 427.89 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 2040063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).