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

C21H22FN7OS — CID 58268929

IUPAC3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESCSCCOc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1
InChIInChI=1S/C21H22FN7OS/c1-13(14-4-6-15(22)7-5-14)25-17-12-16(26-21(27-17)30-10-11-31-2)18-19(23)28-29-9-3-8-24-20(18)29/h3-9,12-13H,10-11H2,1-2H3,(H2,23,28)(H,25,26,27)/t13-/m0/s1
InChIKeyUJIUUMARNDOIIM-ZDUSSCGKSA-N
MW439.52 g/mol
LogP3.82
Rot. Bonds8

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

3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 58268929) has the molecular formula C21H22FN7OS and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID58268929
Molecular FormulaC21H22FN7OS
Molecular Weight439.52 g/mol
Exact Mass439.16
IUPAC Name3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESCSCCOc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1
InChIInChI=1S/C21H22FN7OS/c1-13(14-4-6-15(22)7-5-14)25-17-12-16(26-21(27-17)30-10-11-31-2)18-19(23)28-29-9-3-8-24-20(18)29/h3-9,12-13H,10-11H2,1-2H3,(H2,23,28)(H,25,26,27)/t13-/m0/s1
InChIKeyUJIUUMARNDOIIM-ZDUSSCGKSA-N
XLogP3.82
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58269000
3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268918
3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268911
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
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-(2,4-difluorophenyl)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268974
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
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
CID 58268942
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(3-methoxy-3-methylbutoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
CID 158131364
1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one
CID 58268966
3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine
CID 67152194

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (CID 58268929) is 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is CSCCOc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1.
What is the InChIKey of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is UJIUUMARNDOIIM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22FN7OS/c1-13(14-4-6-15(22)7-5-14)25-17-12-16(26-21(27-17)30-10-11-31-2)18-19(23)28-29-9-3-8-24-20(18)29/h3-9,12-13H,10-11H2,1-2H3,(H2,23,28)(H,25,26,27)/t13-/m0/s1.
What are the key properties of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 439.52 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 58268929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).