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

C25H20N4O3 — CID 71473954

IUPACN-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H20N4O3/c1-2-22(30)29-18-7-6-10-21(15-18)32-25-23(24(26)27-16-28-25)17-11-13-20(14-12-17)31-19-8-4-3-5-9-19/h2-16H,1H2,(H,29,30)(H2,26,27,28)
InChIKeyGAQFCZKQAZVCPE-UHFFFAOYSA-N
MW424.46 g/mol
LogP5.43
Rot. Bonds7

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

N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 71473954) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID71473954
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC NameN-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H20N4O3/c1-2-22(30)29-18-7-6-10-21(15-18)32-25-23(24(26)27-16-28-25)17-11-13-20(14-12-17)31-19-8-4-3-5-9-19/h2-16H,1H2,(H,29,30)(H2,26,27,28)
InChIKeyGAQFCZKQAZVCPE-UHFFFAOYSA-N
XLogP5.43
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide with MolForge

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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
US9580449, Example A241
CID 71473856
1-(4-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)prop-2-yn-1-one
CID 86721760
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
US9580449, Example A270
CID 71473953
(R)-1-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)pyrrolidin-1-yl)prop-2-en-1-one
CID 71474166
N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)phenyl)acrylamide
CID 71474167
1-(4-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)-4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 71474283

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 71473954) is N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is GAQFCZKQAZVCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-2-22(30)29-18-7-6-10-21(15-18)32-25-23(24(26)27-16-28-25)17-11-13-20(14-12-17)31-19-8-4-3-5-9-19/h2-16H,1H2,(H,29,30)(H2,26,27,28).
What are the key properties of N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 424.46 g/mol, XLogP of 5.43, 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]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 71473954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).