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

C25H19FN4O3 — CID 71473902

IUPACN-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H19FN4O3/c1-2-22(31)30-17-10-13-20(26)21(14-17)33-25-23(24(27)28-15-29-25)16-8-11-19(12-9-16)32-18-6-4-3-5-7-18/h2-15H,1H2,(H,30,31)(H2,27,28,29)
InChIKeyUVCQRHSCCYRJAC-UHFFFAOYSA-N
MW442.45 g/mol
LogP5.57
Rot. Bonds7

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

N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-4-fluorophenyl]prop-2-enamide (PubChem CID 71473902) 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-4-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-4-fluorophenyl]prop-2-enamide
PubChem CID71473902
Molecular FormulaC25H19FN4O3
Molecular Weight442.45 g/mol
Exact Mass442.14
IUPAC NameN-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H19FN4O3/c1-2-22(31)30-17-10-13-20(26)21(14-17)33-25-23(24(27)28-15-29-25)16-8-11-19(12-9-16)32-18-6-4-3-5-7-18/h2-15H,1H2,(H,30,31)(H2,27,28,29)
InChIKeyUVCQRHSCCYRJAC-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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Related Compounds

Evobrutinib
CID 71479709
1-(4-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)-4-fluoropiperidin-1-yl)prop-2-en-1-one
CID 86721856
3-Amino-5-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,2-dihydroquinoxalin-2-one
CID 10453522
US9580449, Example A241
CID 71473856
N-(6-{4-[3-(3-Trifluoromethyl-phenyl)-ureido]-phenoxy}-pyrimidin-4-yl)-acetamide
CID 11201276
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53323175
1-[4-(6-Aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58659346
US9580449, Example A244
CID 71473900
US9580449, Example A255
CID 71473952
N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)oxy)phenyl)acrylamide
CID 71473954
N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)phenyl)acrylamide
CID 71474167
1-(4-(((6-Amino-5-(4-(3-fluorophenoxy)phenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)prop-2-en-1-one
CID 86721755

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-4-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-4-fluorophenyl]prop-2-enamide (CID 71473902) is N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-4-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-4-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-4-fluorophenyl]prop-2-enamide?
The InChIKey is UVCQRHSCCYRJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3/c1-2-22(31)30-17-10-13-20(26)21(14-17)33-25-23(24(27)28-15-29-25)16-8-11-19(12-9-16)32-18-6-4-3-5-7-18/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-4-fluorophenyl]prop-2-enamide?
N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-4-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-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 71473902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).