N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide

C25H19FN4O3 — CID 71473855

IUPACN-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1F
InChIInChI=1S/C25H19FN4O3/c1-2-21(31)30-19-9-6-10-20(23(19)26)33-25-22(24(27)28-15-29-25)16-11-13-18(14-12-16)32-17-7-4-3-5-8-17/h2-15H,1H2,(H,30,31)(H2,27,28,29)
InChIKeyRGBGNAZCSBMSIZ-UHFFFAOYSA-N
MW442.45 g/mol
LogP5.57
Rot. Bonds7

About N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide

N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide (PubChem CID 71473855) has the molecular formula C25H19FN4O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide
PubChem CID71473855
Molecular FormulaC25H19FN4O3
Molecular Weight442.45 g/mol
Exact Mass442.14
IUPAC NameN-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1F
InChIInChI=1S/C25H19FN4O3/c1-2-21(31)30-19-9-6-10-20(23(19)26)33-25-22(24(27)28-15-29-25)16-11-13-18(14-12-16)32-17-7-4-3-5-8-17/h2-15H,1H2,(H,30,31)(H2,27,28,29)
InChIKeyRGBGNAZCSBMSIZ-UHFFFAOYSA-N
XLogP5.57
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide (CID 71473855) is N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1F.
What is the InChIKey of N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide?
The InChIKey is RGBGNAZCSBMSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3/c1-2-21(31)30-19-9-6-10-20(23(19)26)33-25-22(24(27)28-15-29-25)16-11-13-18(14-12-16)32-17-7-4-3-5-8-17/h2-15H,1H2,(H,30,31)(H2,27,28,29).
What are the key properties of N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide?
N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide has a molecular weight of 442.45 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 71473855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).