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

C20H22Cl2F3N5OS — CID 70280497

IUPAC2-[butyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol
SMILESCCCCN(CCO)c1nc(C)nc2c1c(SC)nn2-c1c(Cl)cc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H22Cl2F3N5OS/c1-4-5-6-29(7-8-31)17-15-18(27-11(2)26-17)30(28-19(15)32-3)16-13(20(23,24)25)9-12(21)10-14(16)22/h9-10,31H,4-8H2,1-3H3
InChIKeyMBGSABGHAWLEGG-UHFFFAOYSA-N
MW508.40 g/mol
LogP5.77
Rot. Bonds8

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

2-[butyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 70280497) has the molecular formula C20H22Cl2F3N5OS and a molecular weight of 508.40 g/mol. Its IUPAC name is 2-[butyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[butyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol
PubChem CID70280497
Molecular FormulaC20H22Cl2F3N5OS
Molecular Weight508.40 g/mol
Exact Mass507.09
IUPAC Name2-[butyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol
SMILESCCCCN(CCO)c1nc(C)nc2c1c(SC)nn2-c1c(Cl)cc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H22Cl2F3N5OS/c1-4-5-6-29(7-8-31)17-15-18(27-11(2)26-17)30(28-19(15)32-3)16-13(20(23,24)25)9-12(21)10-14(16)22/h9-10,31H,4-8H2,1-3H3
InChIKeyMBGSABGHAWLEGG-UHFFFAOYSA-N
XLogP5.77
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.40
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[butyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol (CID 70280497) is 2-[butyl-[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-[butyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[butyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol is CCCCN(CCO)c1nc(C)nc2c1c(SC)nn2-c1c(Cl)cc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[butyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is MBGSABGHAWLEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2F3N5OS/c1-4-5-6-29(7-8-31)17-15-18(27-11(2)26-17)30(28-19(15)32-3)16-13(20(23,24)25)9-12(21)10-14(16)22/h9-10,31H,4-8H2,1-3H3.
What are the key properties of 2-[butyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol?
2-[butyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 508.40 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 70280497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).