N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide

C26H23FN6O2 — CID 167247665

IUPACN-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)c(C)c1
InChIInChI=1S/C26H23FN6O2/c1-14(2)25(34)33-18-6-7-19(15(3)11-18)23-22(24(28)31-13-30-23)17-5-8-21(20(27)12-17)35-26-29-10-9-16(4)32-26/h5-13H,1H2,2-4H3,(H,33,34)(H2,28,30,31)
InChIKeyZNBVQHCSXAALEN-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.25
Rot. Bonds6

About N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide

N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide (PubChem CID 167247665) has the molecular formula C26H23FN6O2 and a molecular weight of 470.51 g/mol. Its IUPAC name is N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide
PubChem CID167247665
Molecular FormulaC26H23FN6O2
Molecular Weight470.51 g/mol
Exact Mass470.19
IUPAC NameN-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)c(C)c1
InChIInChI=1S/C26H23FN6O2/c1-14(2)25(34)33-18-6-7-19(15(3)11-18)23-22(24(28)31-13-30-23)17-5-8-21(20(27)12-17)35-26-29-10-9-16(4)32-26/h5-13H,1H2,2-4H3,(H,33,34)(H2,28,30,31)
InChIKeyZNBVQHCSXAALEN-UHFFFAOYSA-N
XLogP5.25
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide (CID 167247665) is N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)c(C)c1.
What is the InChIKey of N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide?
The InChIKey is ZNBVQHCSXAALEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2/c1-14(2)25(34)33-18-6-7-19(15(3)11-18)23-22(24(28)31-13-30-23)17-5-8-21(20(27)12-17)35-26-29-10-9-16(4)32-26/h5-13H,1H2,2-4H3,(H,33,34)(H2,28,30,31).
What are the key properties of N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide?
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide has a molecular weight of 470.51 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 167247665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).