3-[Benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol

C23H19Cl3F3N5OS — CID 22004625

IUPAC3-[benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCSC1=NN(C2=C1C(=NC(=N2)C(F)(F)F)N(CCCO)CC3=CC=CC=C3)C4=C(C=C(C=C4Cl)Cl)Cl
InChIInChI=1S/C23H19Cl3F3N5OS/c1-36-21-17-19(33(8-5-9-35)12-13-6-3-2-4-7-13)30-22(23(27,28)29)31-20(17)34(32-21)18-15(25)10-14(24)11-16(18)26/h2-4,6-7,10-11,35H,5,8-9,12H2,1H3
InChIKeyDGJBUESSVOZARS-UHFFFAOYSA-N
MW576.80 g/mol
LogP7.10
Rot. Bonds8

About 3-[Benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol

3-[Benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 22004625) has the molecular formula C23H19Cl3F3N5OS and a molecular weight of 576.80 g/mol. Its IUPAC name is 3-[benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[Benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID22004625
Molecular FormulaC23H19Cl3F3N5OS
Molecular Weight576.80 g/mol
Exact Mass575.03
IUPAC Name3-[benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCSC1=NN(C2=C1C(=NC(=N2)C(F)(F)F)N(CCCO)CC3=CC=CC=C3)C4=C(C=C(C=C4Cl)Cl)Cl
InChIInChI=1S/C23H19Cl3F3N5OS/c1-36-21-17-19(33(8-5-9-35)12-13-6-3-2-4-7-13)30-22(23(27,28)29)31-20(17)34(32-21)18-15(25)10-14(24)11-16(18)26/h2-4,6-7,10-11,35H,5,8-9,12H2,1H3
InChIKeyDGJBUESSVOZARS-UHFFFAOYSA-N
XLogP7.10
TPSA92.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity698

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.80
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 22004596
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CID 22004634
CID 22004634
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Frequently Asked Questions

What is the IUPAC name of 3-[Benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[Benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol (CID 22004625) is 3-[benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[Benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[Benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol is CSC1=NN(C2=C1C(=NC(=N2)C(F)(F)F)N(CCCO)CC3=CC=CC=C3)C4=C(C=C(C=C4Cl)Cl)Cl.
What is the InChIKey of 3-[Benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is DGJBUESSVOZARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3F3N5OS/c1-36-21-17-19(33(8-5-9-35)12-13-6-3-2-4-7-13)30-22(23(27,28)29)31-20(17)34(32-21)18-15(25)10-14(24)11-16(18)26/h2-4,6-7,10-11,35H,5,8-9,12H2,1H3.
What are the key properties of 3-[Benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
3-[Benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 576.80 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[Benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 22004625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).