2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol

C22H23ClFN5O — CID 89442557

IUPAC2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol
SMILESCC(c1ccc(Cl)cc1O)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23ClFN5O/c1-14(18-7-4-16(23)12-19(18)30)28-8-10-29(11-9-28)22-20(21(25)26-13-27-22)15-2-5-17(24)6-3-15/h2-7,12-14,30H,8-11H2,1H3,(H2,25,26,27)
InChIKeyRAHWENZDXQYASY-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.11
Rot. Bonds4

About 2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol

2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol (PubChem CID 89442557) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is 2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol.

Molecular Properties

Compound Name2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol
PubChem CID89442557
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol
SMILESCC(c1ccc(Cl)cc1O)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23ClFN5O/c1-14(18-7-4-16(23)12-19(18)30)28-8-10-29(11-9-28)22-20(21(25)26-13-27-22)15-2-5-17(24)6-3-15/h2-7,12-14,30H,8-11H2,1H3,(H2,25,26,27)
InChIKeyRAHWENZDXQYASY-UHFFFAOYSA-N
XLogP4.11
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol?
The IUPAC name of 2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol (CID 89442557) is 2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol.
What is the SMILES notation for 2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol?
The canonical SMILES for 2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol is CC(c1ccc(Cl)cc1O)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol?
The InChIKey is RAHWENZDXQYASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c1-14(18-7-4-16(23)12-19(18)30)28-8-10-29(11-9-28)22-20(21(25)26-13-27-22)15-2-5-17(24)6-3-15/h2-7,12-14,30H,8-11H2,1H3,(H2,25,26,27).
What are the key properties of 2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol?
2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol has a molecular weight of 427.91 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-5-chlorophenol is sourced from PubChem (CID 89442557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).