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

C21H21F2N7O2S — CID 58268974

IUPAC3-[6-[[(1S)-1-(2,4-difluorophenyl)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESCCC[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(S(C)(=O)=O)n1)c1ccc(F)cc1F
InChIInChI=1S/C21H21F2N7O2S/c1-3-5-15(13-7-6-12(22)10-14(13)23)26-17-11-16(27-21(28-17)33(2,31)32)18-19(24)29-30-9-4-8-25-20(18)30/h4,6-11,15H,3,5H2,1-2H3,(H2,24,29)(H,26,27,28)/t15-/m0/s1
InChIKeyPXZWKHLQCTXSPN-HNNXBMFYSA-N
MW473.51 g/mol
LogP3.40
Rot. Bonds7

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

3-[6-[[(1S)-1-(2,4-difluorophenyl)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 58268974) has the molecular formula C21H21F2N7O2S and a molecular weight of 473.51 g/mol. Its IUPAC name is 3-[6-[[(1S)-1-(2,4-difluorophenyl)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[6-[[(1S)-1-(2,4-difluorophenyl)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID58268974
Molecular FormulaC21H21F2N7O2S
Molecular Weight473.51 g/mol
Exact Mass473.14
IUPAC Name3-[6-[[(1S)-1-(2,4-difluorophenyl)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESCCC[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(S(C)(=O)=O)n1)c1ccc(F)cc1F
InChIInChI=1S/C21H21F2N7O2S/c1-3-5-15(13-7-6-12(22)10-14(13)23)26-17-11-16(27-21(28-17)33(2,31)32)18-19(24)29-30-9-4-8-25-20(18)30/h4,6-11,15H,3,5H2,1-2H3,(H2,24,29)(H,26,27,28)/t15-/m0/s1
InChIKeyPXZWKHLQCTXSPN-HNNXBMFYSA-N
XLogP3.40
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-N-(2-methoxyethyl)-2-N-methylpyrimidine-2,4-diamine
CID 58268951
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylprop-2-enoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58269001
6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 58268998
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268929
3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268918
3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine
CID 67152194
N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
CID 67152323
N-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 96541120
N-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 71853362
3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 96541124
3-(6-methylpyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268969
2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
CID 158779463

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S)-1-(2,4-difluorophenyl)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[6-[[(1S)-1-(2,4-difluorophenyl)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (CID 58268974) is 3-[6-[[(1S)-1-(2,4-difluorophenyl)butyl]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)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[6-[[(1S)-1-(2,4-difluorophenyl)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is CCC[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)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is PXZWKHLQCTXSPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21F2N7O2S/c1-3-5-15(13-7-6-12(22)10-14(13)23)26-17-11-16(27-21(28-17)33(2,31)32)18-19(24)29-30-9-4-8-25-20(18)30/h4,6-11,15H,3,5H2,1-2H3,(H2,24,29)(H,26,27,28)/t15-/m0/s1.
What are the key properties of 3-[6-[[(1S)-1-(2,4-difluorophenyl)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
3-[6-[[(1S)-1-(2,4-difluorophenyl)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 473.51 g/mol, XLogP of 3.40, 7 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)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 58268974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).