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

C22H23FN8O — CID 58515191

IUPAC3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCN1CCN(c2ncccc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C22H23FN8O/c1-29-5-7-30(8-6-29)21-14(3-2-4-25-21)12-31-22-18(20(24)26-13-27-22)19(28-31)15-9-16(23)11-17(32)10-15/h2-4,9-11,13,32H,5-8,12H2,1H3,(H2,24,26,27)
InChIKeyFLYRMVYZNOLIMO-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.12
Rot. Bonds4

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

3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515191) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515191
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCN1CCN(c2ncccc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C22H23FN8O/c1-29-5-7-30(8-6-29)21-14(3-2-4-25-21)12-31-22-18(20(24)26-13-27-22)19(28-31)15-9-16(23)11-17(32)10-15/h2-4,9-11,13,32H,5-8,12H2,1H3,(H2,24,26,27)
InChIKeyFLYRMVYZNOLIMO-UHFFFAOYSA-N
XLogP2.12
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515191) is 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CN1CCN(c2ncccc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is FLYRMVYZNOLIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O/c1-29-5-7-30(8-6-29)21-14(3-2-4-25-21)12-31-22-18(20(24)26-13-27-22)19(28-31)15-9-16(23)11-17(32)10-15/h2-4,9-11,13,32H,5-8,12H2,1H3,(H2,24,26,27).
What are the key properties of 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 434.48 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).