acetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol

C19H20Cl2F3N5O3S — CID 22004595

IUPACacetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol
SMILESCC(=O)O.CCN(CCO)c1ncnc2c1c(SC)nn2-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H16Cl2F3N5OS.C2H4O2/c1-3-26(4-5-28)14-12-15(24-8-23-14)27(25-16(12)29-2)13-10(18)6-9(7-11(13)19)17(20,21)22;1-2(3)4/h6-8,28H,3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyYCKVHPMJRXFWKM-UHFFFAOYSA-N
MW526.37 g/mol
LogP4.77
Rot. Bonds6

About acetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol

acetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol (PubChem CID 22004595) has the molecular formula C19H20Cl2F3N5O3S and a molecular weight of 526.37 g/mol. Its IUPAC name is acetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol.

Molecular Properties

Compound Nameacetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol
PubChem CID22004595
Molecular FormulaC19H20Cl2F3N5O3S
Molecular Weight526.37 g/mol
Exact Mass525.06
IUPAC Nameacetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol
SMILESCC(=O)O.CCN(CCO)c1ncnc2c1c(SC)nn2-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H16Cl2F3N5OS.C2H4O2/c1-3-26(4-5-28)14-12-15(24-8-23-14)27(25-16(12)29-2)13-10(18)6-9(7-11(13)19)17(20,21)22;1-2(3)4/h6-8,28H,3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyYCKVHPMJRXFWKM-UHFFFAOYSA-N
XLogP4.77
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.37
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2-Chlorophenyl)-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-methylthiopyrazolo[3,4-d]pyrimidine
CID 9870170
3-[Benzyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 22004584
2-[[1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol
CID 22004596
3-[(4-Chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 22004618
3-[Benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 22004625
4-Chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine
CID 22004634
2-[Benzyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol
CID 54391931
2-[[1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]-ethylamino]ethyl acetate
CID 70240757
2-[Butyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
CID 70280497
[2-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid
CID 90344418
tert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate
CID 123743359
N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1-hydroxyethyl)acetamide
CID 145609751

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol?
The IUPAC name of acetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol (CID 22004595) is acetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol.
What is the SMILES notation for acetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol?
The canonical SMILES for acetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol is CC(=O)O.CCN(CCO)c1ncnc2c1c(SC)nn2-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of acetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol?
The InChIKey is YCKVHPMJRXFWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2F3N5OS.C2H4O2/c1-3-26(4-5-28)14-12-15(24-8-23-14)27(25-16(12)29-2)13-10(18)6-9(7-11(13)19)17(20,21)22;1-2(3)4/h6-8,28H,3-5H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol?
acetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol has a molecular weight of 526.37 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol is sourced from PubChem (CID 22004595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).