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

C23H20Cl2F3N5OS — CID 54391931

IUPAC2-[benzyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2C(F)(F)F)c2nc(C)nc(N(CCO)Cc3ccccc3)c12
InChIInChI=1S/C23H20Cl2F3N5OS/c1-13-29-20(32(8-9-34)12-14-6-4-3-5-7-14)18-21(30-13)33(31-22(18)35-2)19-16(23(26,27)28)10-15(24)11-17(19)25/h3-7,10-11,34H,8-9,12H2,1-2H3
InChIKeyVHFZFOSYKMBQRE-UHFFFAOYSA-N
MW542.41 g/mol
LogP6.17
Rot. Bonds7

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

2-[benzyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 54391931) has the molecular formula C23H20Cl2F3N5OS and a molecular weight of 542.41 g/mol. Its IUPAC name is 2-[benzyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol
PubChem CID54391931
Molecular FormulaC23H20Cl2F3N5OS
Molecular Weight542.41 g/mol
Exact Mass541.07
IUPAC Name2-[benzyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2C(F)(F)F)c2nc(C)nc(N(CCO)Cc3ccccc3)c12
InChIInChI=1S/C23H20Cl2F3N5OS/c1-13-29-20(32(8-9-34)12-14-6-4-3-5-7-14)18-21(30-13)33(31-22(18)35-2)19-16(23(26,27)28)10-15(24)11-17(19)25/h3-7,10-11,34H,8-9,12H2,1-2H3
InChIKeyVHFZFOSYKMBQRE-UHFFFAOYSA-N
XLogP6.17
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.41
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[benzyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol (CID 54391931) is 2-[benzyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[benzyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[benzyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol is CSc1nn(-c2c(Cl)cc(Cl)cc2C(F)(F)F)c2nc(C)nc(N(CCO)Cc3ccccc3)c12.
What is the InChIKey of 2-[benzyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is VHFZFOSYKMBQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N5OS/c1-13-29-20(32(8-9-34)12-14-6-4-3-5-7-14)18-21(30-13)33(31-22(18)35-2)19-16(23(26,27)28)10-15(24)11-17(19)25/h3-7,10-11,34H,8-9,12H2,1-2H3.
What are the key properties of 2-[benzyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol?
2-[benzyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 542.41 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 54391931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).