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

C17H16Cl2F3N5OS — CID 22004596

IUPAC2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1ncnc2c1c(SC)nn2-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H16Cl2F3N5OS/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/h6-8,28H,3-5H2,1-2H3
InChIKeyPNPZPFAWWALYLB-UHFFFAOYSA-N
MW466.32 g/mol
LogP4.68
Rot. Bonds6

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

2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol (PubChem CID 22004596) has the molecular formula C17H16Cl2F3N5OS and a molecular weight of 466.32 g/mol. Its IUPAC name is 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol.

Molecular Properties

Compound Name2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol
PubChem CID22004596
Molecular FormulaC17H16Cl2F3N5OS
Molecular Weight466.32 g/mol
Exact Mass465.04
IUPAC Name2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1ncnc2c1c(SC)nn2-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H16Cl2F3N5OS/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/h6-8,28H,3-5H2,1-2H3
InChIKeyPNPZPFAWWALYLB-UHFFFAOYSA-N
XLogP4.68
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol?
The IUPAC name of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol (CID 22004596) is 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol.
What is the SMILES notation for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol?
The canonical SMILES for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol is CCN(CCO)c1ncnc2c1c(SC)nn2-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol?
The InChIKey is PNPZPFAWWALYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2F3N5OS/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/h6-8,28H,3-5H2,1-2H3.
What are the key properties of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol?
2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol has a molecular weight of 466.32 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethanol is sourced from PubChem (CID 22004596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).