3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol

C21H24FN7O — CID 18545254

IUPAC3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol
SMILESCc1c(/C=C/CN2CCN(c3cc(O)cc(F)c3)CC2)cnn1-c1ccnc(N)n1
InChIInChI=1S/C21H24FN7O/c1-15-16(14-25-29(15)20-4-5-24-21(23)26-20)3-2-6-27-7-9-28(10-8-27)18-11-17(22)12-19(30)13-18/h2-5,11-14,30H,6-10H2,1H3,(H2,23,24,26)/b3-2+
InChIKeyJYRUZOHMGXLRDJ-NSCUHMNNSA-N
MW409.47 g/mol
LogP2.23
Rot. Bonds5

About 3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol

3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol (PubChem CID 18545254) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol
PubChem CID18545254
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol
SMILESCc1c(/C=C/CN2CCN(c3cc(O)cc(F)c3)CC2)cnn1-c1ccnc(N)n1
InChIInChI=1S/C21H24FN7O/c1-15-16(14-25-29(15)20-4-5-24-21(23)26-20)3-2-6-27-7-9-28(10-8-27)18-11-17(22)12-19(30)13-18/h2-5,11-14,30H,6-10H2,1H3,(H2,23,24,26)/b3-2+
InChIKeyJYRUZOHMGXLRDJ-NSCUHMNNSA-N
XLogP2.23
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol?
The IUPAC name of 3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol (CID 18545254) is 3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol is Cc1c(/C=C/CN2CCN(c3cc(O)cc(F)c3)CC2)cnn1-c1ccnc(N)n1.
What is the InChIKey of 3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol?
The InChIKey is JYRUZOHMGXLRDJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-15-16(14-25-29(15)20-4-5-24-21(23)26-20)3-2-6-27-7-9-28(10-8-27)18-11-17(22)12-19(30)13-18/h2-5,11-14,30H,6-10H2,1H3,(H2,23,24,26)/b3-2+.
What are the key properties of 3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol?
3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol has a molecular weight of 409.47 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorophenol is sourced from PubChem (CID 18545254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).