N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide

C21H17FN8O2 — CID 167248109

IUPACN-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cn(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cn1
InChIInChI=1S/C21H17FN8O2/c1-3-17(31)29-16-9-30(11-27-16)20-18(19(23)25-10-26-20)13-4-5-15(14(22)8-13)32-21-24-7-6-12(2)28-21/h3-11H,1H2,2H3,(H,29,31)(H2,23,25,26)
InChIKeyIDDJOZQCNRWJNE-UHFFFAOYSA-N
MW432.42 g/mol
LogP3.07
Rot. Bonds6

About N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide

N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide (PubChem CID 167248109) has the molecular formula C21H17FN8O2 and a molecular weight of 432.42 g/mol. Its IUPAC name is N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide
PubChem CID167248109
Molecular FormulaC21H17FN8O2
Molecular Weight432.42 g/mol
Exact Mass432.15
IUPAC NameN-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cn(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cn1
InChIInChI=1S/C21H17FN8O2/c1-3-17(31)29-16-9-30(11-27-16)20-18(19(23)25-10-26-20)13-4-5-15(14(22)8-13)32-21-24-7-6-12(2)28-21/h3-11H,1H2,2H3,(H,29,31)(H2,23,25,26)
InChIKeyIDDJOZQCNRWJNE-UHFFFAOYSA-N
XLogP3.07
TPSA133.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 170782543
6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide
CID 167248113
6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine
CID 165391582
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide
CID 167248050
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-2-cyanoprop-2-enamide
CID 167248013
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide
CID 167247665
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 163377360
N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 167248147
4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide
CID 175415712
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 175980527
N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171853203
6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine
CID 171617821

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide?
The IUPAC name of N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide (CID 167248109) is N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide?
The canonical SMILES for N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cn(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cn1.
What is the InChIKey of N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide?
The InChIKey is IDDJOZQCNRWJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN8O2/c1-3-17(31)29-16-9-30(11-27-16)20-18(19(23)25-10-26-20)13-4-5-15(14(22)8-13)32-21-24-7-6-12(2)28-21/h3-11H,1H2,2H3,(H,29,31)(H2,23,25,26).
What are the key properties of N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide?
N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide has a molecular weight of 432.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide is sourced from PubChem (CID 167248109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).