1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine

C25H23FN6S — CID 171762900

IUPAC1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine
SMILESCSc1cccc(C)c1-c1ncc2cnn(Cc3ccc(-c4nc(CF)cn4C)cc3)c2n1
InChIInChI=1S/C25H23FN6S/c1-16-5-4-6-21(33-3)22(16)23-27-12-19-13-28-32(25(19)30-23)14-17-7-9-18(10-8-17)24-29-20(11-26)15-31(24)2/h4-10,12-13,15H,11,14H2,1-3H3
InChIKeyRSJKQAXVOPSBAS-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.44
Rot. Bonds6

About 1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine

1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine (PubChem CID 171762900) has the molecular formula C25H23FN6S and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine
PubChem CID171762900
Molecular FormulaC25H23FN6S
Molecular Weight458.57 g/mol
Exact Mass458.17
IUPAC Name1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine
SMILESCSc1cccc(C)c1-c1ncc2cnn(Cc3ccc(-c4nc(CF)cn4C)cc3)c2n1
InChIInChI=1S/C25H23FN6S/c1-16-5-4-6-21(33-3)22(16)23-27-12-19-13-28-32(25(19)30-23)14-17-7-9-18(10-8-17)24-29-20(11-26)15-31(24)2/h4-10,12-13,15H,11,14H2,1-3H3
InChIKeyRSJKQAXVOPSBAS-UHFFFAOYSA-N
XLogP5.44
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine (CID 171762900) is 1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine is CSc1cccc(C)c1-c1ncc2cnn(Cc3ccc(-c4nc(CF)cn4C)cc3)c2n1.
What is the InChIKey of 1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is RSJKQAXVOPSBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6S/c1-16-5-4-6-21(33-3)22(16)23-27-12-19-13-28-32(25(19)30-23)14-17-7-9-18(10-8-17)24-29-20(11-26)15-31(24)2/h4-10,12-13,15H,11,14H2,1-3H3.
What are the key properties of 1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine?
1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 458.57 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(fluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-6-(2-methyl-6-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 171762900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).