5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol

C21H17FN8O — CID 24905307

IUPAC5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
SMILESCc1nn(-c2ccccc2)nc1Cn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIInChI=1S/C21H17FN8O/c1-12-16(27-30(26-12)14-5-3-2-4-6-14)10-29-21-18(20(23)24-11-25-21)19(28-29)13-7-8-15(22)17(31)9-13/h2-9,11,31H,10H2,1H3,(H2,23,24,25)
InChIKeyIYVUNPAVFASLSV-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.86
Rot. Bonds4

About 5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol

5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol (PubChem CID 24905307) has the molecular formula C21H17FN8O and a molecular weight of 416.42 g/mol. Its IUPAC name is 5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol.

Molecular Properties

Compound Name5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
PubChem CID24905307
Molecular FormulaC21H17FN8O
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
SMILESCc1nn(-c2ccccc2)nc1Cn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIInChI=1S/C21H17FN8O/c1-12-16(27-30(26-12)14-5-3-2-4-6-14)10-29-21-18(20(23)24-11-25-21)19(28-29)13-7-8-15(22)17(31)9-13/h2-9,11,31H,10H2,1H3,(H2,23,24,25)
InChIKeyIYVUNPAVFASLSV-UHFFFAOYSA-N
XLogP2.86
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 135565635
3-(4-Azanyl-1-propan-2-YL-pyrazolo(3,4-D)pyrimidin-3-YL)phenol
CID 24905143
3-{[4-Amino-1-(1-Methylethyl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]ethynyl}phenol
CID 44475985
3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-5-(2-isopropyl-2H-tetrazol-5-yl)phenol
CID 118009188
5-(7-(4-((1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-2-fluorophenol
CID 46879449
3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880102
5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 46880104
3-[7-[2-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880138
2-fluoro-5-(7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880217
4-{2-[(6-Methyl[1,2,4]triazolo[4,3-B]pyridazin-8-Yl)amino]ethyl}phenol
CID 86276157
3-((4-amino-1-tert-butyl-1H-pyrazolo(3,4-d)pyrimidin-3-yl)methyl)phenol
CID 16750071
5-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol
CID 24905302

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol?
The IUPAC name of 5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol (CID 24905307) is 5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol.
What is the SMILES notation for 5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol?
The canonical SMILES for 5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol is Cc1nn(-c2ccccc2)nc1Cn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21.
What is the InChIKey of 5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol?
The InChIKey is IYVUNPAVFASLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN8O/c1-12-16(27-30(26-12)14-5-3-2-4-6-14)10-29-21-18(20(23)24-11-25-21)19(28-29)13-7-8-15(22)17(31)9-13/h2-9,11,31H,10H2,1H3,(H2,23,24,25).
What are the key properties of 5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol?
5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol has a molecular weight of 416.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol is sourced from PubChem (CID 24905307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).