2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol

C11H13ClF3N5O — CID 107479166

IUPAC2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCn1ncc2c(Cl)nc(CN(CCO)CC(F)(F)F)nc21
InChIInChI=1S/C11H13ClF3N5O/c1-19-10-7(4-16-19)9(12)17-8(18-10)5-20(2-3-21)6-11(13,14)15/h4,21H,2-3,5-6H2,1H3
InChIKeyZPKRJLVBTWLFNF-UHFFFAOYSA-N
MW323.71 g/mol
LogP1.37
Rot. Bonds5

About 2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol

2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol (PubChem CID 107479166) has the molecular formula C11H13ClF3N5O and a molecular weight of 323.71 g/mol. Its IUPAC name is 2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
PubChem CID107479166
Molecular FormulaC11H13ClF3N5O
Molecular Weight323.71 g/mol
Exact Mass323.08
IUPAC Name2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCn1ncc2c(Cl)nc(CN(CCO)CC(F)(F)F)nc21
InChIInChI=1S/C11H13ClF3N5O/c1-19-10-7(4-16-19)9(12)17-8(18-10)5-20(2-3-21)6-11(13,14)15/h4,21H,2-3,5-6H2,1H3
InChIKeyZPKRJLVBTWLFNF-UHFFFAOYSA-N
XLogP1.37
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.71
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol?
The IUPAC name of 2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol (CID 107479166) is 2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol?
The canonical SMILES for 2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol is Cn1ncc2c(Cl)nc(CN(CCO)CC(F)(F)F)nc21.
What is the InChIKey of 2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol?
The InChIKey is ZPKRJLVBTWLFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N5O/c1-19-10-7(4-16-19)9(12)17-8(18-10)5-20(2-3-21)6-11(13,14)15/h4,21H,2-3,5-6H2,1H3.
What are the key properties of 2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol?
2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol has a molecular weight of 323.71 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol is sourced from PubChem (CID 107479166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).