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

C19H18Cl2F3N5O2S — CID 70240757

IUPAC2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl acetate
SMILESCCN(CCOC(C)=O)c1ncnc2c1c(SC)nn2-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H18Cl2F3N5O2S/c1-4-28(5-6-31-10(2)30)16-14-17(26-9-25-16)29(27-18(14)32-3)15-12(20)7-11(8-13(15)21)19(22,23)24/h7-9H,4-6H2,1-3H3
InChIKeySRRGMPNSFNMCSQ-UHFFFAOYSA-N
MW508.35 g/mol
LogP5.25
Rot. Bonds7

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

2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl acetate (PubChem CID 70240757) has the molecular formula C19H18Cl2F3N5O2S and a molecular weight of 508.35 g/mol. Its IUPAC name is 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl acetate.

Molecular Properties

Compound Name2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl acetate
PubChem CID70240757
Molecular FormulaC19H18Cl2F3N5O2S
Molecular Weight508.35 g/mol
Exact Mass507.05
IUPAC Name2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl acetate
SMILESCCN(CCOC(C)=O)c1ncnc2c1c(SC)nn2-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H18Cl2F3N5O2S/c1-4-28(5-6-31-10(2)30)16-14-17(26-9-25-16)29(27-18(14)32-3)15-12(20)7-11(8-13(15)21)19(22,23)24/h7-9H,4-6H2,1-3H3
InChIKeySRRGMPNSFNMCSQ-UHFFFAOYSA-N
XLogP5.25
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.35
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]ethyl acetate?
The IUPAC name of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl acetate (CID 70240757) is 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl acetate.
What is the SMILES notation for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl acetate?
The canonical SMILES for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl acetate is CCN(CCOC(C)=O)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]ethyl acetate?
The InChIKey is SRRGMPNSFNMCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3N5O2S/c1-4-28(5-6-31-10(2)30)16-14-17(26-9-25-16)29(27-18(14)32-3)15-12(20)7-11(8-13(15)21)19(22,23)24/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl acetate?
2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl acetate has a molecular weight of 508.35 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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]ethyl acetate is sourced from PubChem (CID 70240757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).