N-[3-[6-amino-5-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C26H20F2N4O3 — CID 89266690

IUPACN-[3-[6-amino-5-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cc(F)c(OCc3ccccc3)cc2F)c1
InChIInChI=1S/C26H20F2N4O3/c1-2-23(33)32-17-9-6-10-18(11-17)35-26-24(25(29)30-15-31-26)19-12-21(28)22(13-20(19)27)34-14-16-7-4-3-5-8-16/h2-13,15H,1,14H2,(H,32,33)(H2,29,30,31)
InChIKeyZQGDIIJLYYZYIM-UHFFFAOYSA-N
MW474.47 g/mol
LogP5.50
Rot. Bonds8

About N-[3-[6-amino-5-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[6-amino-5-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 89266690) has the molecular formula C26H20F2N4O3 and a molecular weight of 474.47 g/mol. Its IUPAC name is N-[3-[6-amino-5-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID89266690
Molecular FormulaC26H20F2N4O3
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC NameN-[3-[6-amino-5-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cc(F)c(OCc3ccccc3)cc2F)c1
InChIInChI=1S/C26H20F2N4O3/c1-2-23(33)32-17-9-6-10-18(11-17)35-26-24(25(29)30-15-31-26)19-12-21(28)22(13-20(19)27)34-14-16-7-4-3-5-8-16/h2-13,15H,1,14H2,(H,32,33)(H2,29,30,31)
InChIKeyZQGDIIJLYYZYIM-UHFFFAOYSA-N
XLogP5.50
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.47
LogP ≤ 55.50
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

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
1-(4-{2-[7-(3-Dimethylamino-propoxy)-quinazolin-4-ylamino]-ethyl}-phenyl)-3-phenyl-urea
CID 45102600
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
1-(4-(((6-Amino-5-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)prop-2-en-1-one
CID 86721780
N-((1R,3S)-3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)cyclohexyl)acrylamide
CID 86721820

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 89266690) is N-[3-[6-amino-5-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cc(F)c(OCc3ccccc3)cc2F)c1.
What is the InChIKey of N-[3-[6-amino-5-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is ZQGDIIJLYYZYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O3/c1-2-23(33)32-17-9-6-10-18(11-17)35-26-24(25(29)30-15-31-26)19-12-21(28)22(13-20(19)27)34-14-16-7-4-3-5-8-16/h2-13,15H,1,14H2,(H,32,33)(H2,29,30,31).
What are the key properties of N-[3-[6-amino-5-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[6-amino-5-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 474.47 g/mol, XLogP of 5.50, 8 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-(2,5-difluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 89266690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).