2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol

C17H17BrFN7O — CID 142790435

IUPAC2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
SMILESOCCn1cc(NN2C=NC3=CNN(Cc4cccc(Br)c4F)C3=C2)cn1
InChIInChI=1S/C17H17BrFN7O/c18-14-3-1-2-12(17(14)19)8-26-16-10-25(11-20-15(16)7-22-26)23-13-6-21-24(9-13)4-5-27/h1-3,6-7,9-11,22-23,27H,4-5,8H2
InChIKeyQYJBYNAFWUISOF-UHFFFAOYSA-N
MW434.27 g/mol
LogP2.15
Rot. Bonds6

About 2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol

2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol (PubChem CID 142790435) has the molecular formula C17H17BrFN7O and a molecular weight of 434.27 g/mol. Its IUPAC name is 2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
PubChem CID142790435
Molecular FormulaC17H17BrFN7O
Molecular Weight434.27 g/mol
Exact Mass433.07
IUPAC Name2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
SMILESOCCn1cc(NN2C=NC3=CNN(Cc4cccc(Br)c4F)C3=C2)cn1
InChIInChI=1S/C17H17BrFN7O/c18-14-3-1-2-12(17(14)19)8-26-16-10-25(11-20-15(16)7-22-26)23-13-6-21-24(9-13)4-5-27/h1-3,6-7,9-11,22-23,27H,4-5,8H2
InChIKeyQYJBYNAFWUISOF-UHFFFAOYSA-N
XLogP2.15
TPSA80.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol (CID 142790435) is 2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol is OCCn1cc(NN2C=NC3=CNN(Cc4cccc(Br)c4F)C3=C2)cn1.
What is the InChIKey of 2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?
The InChIKey is QYJBYNAFWUISOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN7O/c18-14-3-1-2-12(17(14)19)8-26-16-10-25(11-20-15(16)7-22-26)23-13-6-21-24(9-13)4-5-27/h1-3,6-7,9-11,22-23,27H,4-5,8H2.
What are the key properties of 2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?
2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol has a molecular weight of 434.27 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(3-bromo-2-fluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 142790435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).