N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine

C19H16F2N6S — CID 67152323

IUPACN-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
SMILESCSc1nc(NC(C)c2ccc(F)cc2F)cc(-c2cnn3cccnc23)n1
InChIInChI=1S/C19H16F2N6S/c1-11(13-5-4-12(20)8-15(13)21)24-17-9-16(25-19(26-17)28-2)14-10-23-27-7-3-6-22-18(14)27/h3-11H,1-2H3,(H,24,25,26)
InChIKeyFHHZVXULZWXEGE-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.36
Rot. Bonds5

About N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine

N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine (PubChem CID 67152323) has the molecular formula C19H16F2N6S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
PubChem CID67152323
Molecular FormulaC19H16F2N6S
Molecular Weight398.44 g/mol
Exact Mass398.11
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
SMILESCSc1nc(NC(C)c2ccc(F)cc2F)cc(-c2cnn3cccnc23)n1
InChIInChI=1S/C19H16F2N6S/c1-11(13-5-4-12(20)8-15(13)21)24-17-9-16(25-19(26-17)28-2)14-10-23-27-7-3-6-22-18(14)27/h3-11H,1-2H3,(H,24,25,26)
InChIKeyFHHZVXULZWXEGE-UHFFFAOYSA-N
XLogP4.36
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine (CID 67152323) is N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine is CSc1nc(NC(C)c2ccc(F)cc2F)cc(-c2cnn3cccnc23)n1.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine?
The InChIKey is FHHZVXULZWXEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6S/c1-11(13-5-4-12(20)8-15(13)21)24-17-9-16(25-19(26-17)28-2)14-10-23-27-7-3-6-22-18(14)27/h3-11H,1-2H3,(H,24,25,26).
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine?
N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine has a molecular weight of 398.44 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 67152323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).