N-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide

C22H22FN5OS — CID 3334100

IUPACN-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCC1=NC2C(C=NN2c2ccccc2)C(SCC(=O)NCCc2ccc(F)cc2)=N1
InChIInChI=1S/C22H22FN5OS/c1-15-26-21-19(13-25-28(21)18-5-3-2-4-6-18)22(27-15)30-14-20(29)24-12-11-16-7-9-17(23)10-8-16/h2-10,13,19,21H,11-12,14H2,1H3,(H,24,29)
InChIKeyUOIWODUBJBCDKN-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.50
Rot. Bonds6

About N-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide

N-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 3334100) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID3334100
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCC1=NC2C(C=NN2c2ccccc2)C(SCC(=O)NCCc2ccc(F)cc2)=N1
InChIInChI=1S/C22H22FN5OS/c1-15-26-21-19(13-25-28(21)18-5-3-2-4-6-18)22(27-15)30-14-20(29)24-12-11-16-7-9-17(23)10-8-16/h2-10,13,19,21H,11-12,14H2,1H3,(H,24,29)
InChIKeyUOIWODUBJBCDKN-UHFFFAOYSA-N
XLogP3.50
TPSA69.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 3334100) is N-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide is CC1=NC2C(C=NN2c2ccccc2)C(SCC(=O)NCCc2ccc(F)cc2)=N1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is UOIWODUBJBCDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-15-26-21-19(13-25-28(21)18-5-3-2-4-6-18)22(27-15)30-14-20(29)24-12-11-16-7-9-17(23)10-8-16/h2-10,13,19,21H,11-12,14H2,1H3,(H,24,29).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 423.52 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 3334100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).