methyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride

C23H27ClFN7O2 — CID 70027775

IUPACmethyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1cc(F)cc(N2CCN(CC=Cc3cnn(-c4ccnc(N)n4)c3C)CC2)c1.Cl
InChIInChI=1S/C23H26FN7O2.ClH/c1-16-17(15-27-31(16)21-5-6-26-23(25)28-21)4-3-7-29-8-10-30(11-9-29)20-13-18(22(32)33-2)12-19(24)14-20;/h3-6,12-15H,7-11H2,1-2H3,(H2,25,26,28);1H
InChIKeyAJWSHFWZTAWJFS-UHFFFAOYSA-N
MW487.97 g/mol
LogP2.74
Rot. Bonds6

About methyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride

methyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride (PubChem CID 70027775) has the molecular formula C23H27ClFN7O2 and a molecular weight of 487.97 g/mol. Its IUPAC name is methyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride
PubChem CID70027775
Molecular FormulaC23H27ClFN7O2
Molecular Weight487.97 g/mol
Exact Mass487.19
IUPAC Namemethyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1cc(F)cc(N2CCN(CC=Cc3cnn(-c4ccnc(N)n4)c3C)CC2)c1.Cl
InChIInChI=1S/C23H26FN7O2.ClH/c1-16-17(15-27-31(16)21-5-6-26-23(25)28-21)4-3-7-29-8-10-30(11-9-29)20-13-18(22(32)33-2)12-19(24)14-20;/h3-6,12-15H,7-11H2,1-2H3,(H2,25,26,28);1H
InChIKeyAJWSHFWZTAWJFS-UHFFFAOYSA-N
XLogP2.74
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride?
The IUPAC name of methyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride (CID 70027775) is methyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride?
The canonical SMILES for methyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride is COC(=O)c1cc(F)cc(N2CCN(CC=Cc3cnn(-c4ccnc(N)n4)c3C)CC2)c1.Cl.
What is the InChIKey of methyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride?
The InChIKey is AJWSHFWZTAWJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2.ClH/c1-16-17(15-27-31(16)21-5-6-26-23(25)28-21)4-3-7-29-8-10-30(11-9-29)20-13-18(22(32)33-2)12-19(24)14-20;/h3-6,12-15H,7-11H2,1-2H3,(H2,25,26,28);1H.
What are the key properties of methyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride?
methyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride has a molecular weight of 487.97 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride is sourced from PubChem (CID 70027775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).