3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine

C19H17F2N7O2S — CID 58268923

IUPAC3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(S(C)(=O)=O)n1)c1ccc(F)cc1F
InChIInChI=1S/C19H17F2N7O2S/c1-10(12-5-4-11(20)8-13(12)21)24-15-9-14(25-19(26-15)31(2,29)30)16-17(22)27-28-7-3-6-23-18(16)28/h3-10H,1-2H3,(H2,22,27)(H,24,25,26)/t10-/m0/s1
InChIKeyPSZHLLQJARDGLP-JTQLQIEISA-N
MW445.46 g/mol
LogP2.62
Rot. Bonds5

About 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine

3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 58268923) has the molecular formula C19H17F2N7O2S and a molecular weight of 445.46 g/mol. Its IUPAC name is 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID58268923
Molecular FormulaC19H17F2N7O2S
Molecular Weight445.46 g/mol
Exact Mass445.11
IUPAC Name3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(S(C)(=O)=O)n1)c1ccc(F)cc1F
InChIInChI=1S/C19H17F2N7O2S/c1-10(12-5-4-11(20)8-13(12)21)24-15-9-14(25-19(26-15)31(2,29)30)16-17(22)27-28-7-3-6-23-18(16)28/h3-10H,1-2H3,(H2,22,27)(H,24,25,26)/t10-/m0/s1
InChIKeyPSZHLLQJARDGLP-JTQLQIEISA-N
XLogP2.62
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (CID 58268923) is 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is C[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(S(C)(=O)=O)n1)c1ccc(F)cc1F.
What is the InChIKey of 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is PSZHLLQJARDGLP-JTQLQIEISA-N. The full InChI is InChI=1S/C19H17F2N7O2S/c1-10(12-5-4-11(20)8-13(12)21)24-15-9-14(25-19(26-15)31(2,29)30)16-17(22)27-28-7-3-6-23-18(16)28/h3-10H,1-2H3,(H2,22,27)(H,24,25,26)/t10-/m0/s1.
What are the key properties of 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 445.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 58268923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).