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

C25H18FN7O2 — CID 167248013

IUPACN-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-2-cyanoprop-2-enamide
SMILESC=C(C#N)C(=O)Nc1ccc(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cc1
InChIInChI=1S/C25H18FN7O2/c1-14(12-27)24(34)33-18-6-3-16(4-7-18)22-21(23(28)31-13-30-22)17-5-8-20(19(26)11-17)35-25-29-10-9-15(2)32-25/h3-11,13H,1H2,2H3,(H,33,34)(H2,28,30,31)
InChIKeyLGCANEGTBYUTEE-UHFFFAOYSA-N
MW467.46 g/mol
LogP4.44
Rot. Bonds6

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

N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-2-cyanoprop-2-enamide (PubChem CID 167248013) has the molecular formula C25H18FN7O2 and a molecular weight of 467.46 g/mol. Its IUPAC name is N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-2-cyanoprop-2-enamide
PubChem CID167248013
Molecular FormulaC25H18FN7O2
Molecular Weight467.46 g/mol
Exact Mass467.15
IUPAC NameN-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-2-cyanoprop-2-enamide
SMILESC=C(C#N)C(=O)Nc1ccc(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cc1
InChIInChI=1S/C25H18FN7O2/c1-14(12-27)24(34)33-18-6-3-16(4-7-18)22-21(23(28)31-13-30-22)17-5-8-20(19(26)11-17)35-25-29-10-9-15(2)32-25/h3-11,13H,1H2,2H3,(H,33,34)(H2,28,30,31)
InChIKeyLGCANEGTBYUTEE-UHFFFAOYSA-N
XLogP4.44
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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]-3-methylphenyl]-2-methylprop-2-enamide
CID 167247665
6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine
CID 165391582
CID 163377370
CID 163377370
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
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 175980527
N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide
CID 167248109
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
N-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide
CID 167247512
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]-2-chloroprop-2-enamide
CID 171853225
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 163377360
6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]furo[2,3-d]pyrimidin-4-amine
CID 155310225

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]phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-2-cyanoprop-2-enamide (CID 167248013) is N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-2-cyanoprop-2-enamide is C=C(C#N)C(=O)Nc1ccc(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cc1.
What is the InChIKey of N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-2-cyanoprop-2-enamide?
The InChIKey is LGCANEGTBYUTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN7O2/c1-14(12-27)24(34)33-18-6-3-16(4-7-18)22-21(23(28)31-13-30-22)17-5-8-20(19(26)11-17)35-25-29-10-9-15(2)32-25/h3-11,13H,1H2,2H3,(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]phenyl]-2-cyanoprop-2-enamide?
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 467.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 167248013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).