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

C25H19FN6O2 — CID 167248050

IUPACN-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cc1
InChIInChI=1S/C25H19FN6O2/c1-3-4-21(33)32-18-8-5-16(6-9-18)23-22(24(27)30-14-29-23)17-7-10-20(19(26)13-17)34-25-28-12-11-15(2)31-25/h5-14H,1-2H3,(H,32,33)(H2,27,29,30)
InChIKeyAZMLBEROAKRZMD-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.38
Rot. Bonds5

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

N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide (PubChem CID 167248050) has the molecular formula C25H19FN6O2 and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide.

Molecular Properties

Compound NameN-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide
PubChem CID167248050
Molecular FormulaC25H19FN6O2
Molecular Weight454.47 g/mol
Exact Mass454.16
IUPAC NameN-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cc1
InChIInChI=1S/C25H19FN6O2/c1-3-4-21(33)32-18-8-5-16(6-9-18)23-22(24(27)30-14-29-23)17-7-10-20(19(26)13-17)34-25-28-12-11-15(2)31-25/h5-14H,1-2H3,(H,32,33)(H2,27,29,30)
InChIKeyAZMLBEROAKRZMD-UHFFFAOYSA-N
XLogP4.38
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide with MolForge

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Related Compounds

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]-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
N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-ynamide
CID 165391578
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 175980527
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
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-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide
CID 167248109
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
6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide
CID 167248113

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]but-2-ynamide?
The IUPAC name of N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide (CID 167248050) is N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide.
What is the SMILES notation for N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide?
The canonical SMILES for N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide is CC#CC(=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]but-2-ynamide?
The InChIKey is AZMLBEROAKRZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O2/c1-3-4-21(33)32-18-8-5-16(6-9-18)23-22(24(27)30-14-29-23)17-7-10-20(19(26)13-17)34-25-28-12-11-15(2)31-25/h5-14H,1-2H3,(H,32,33)(H2,27,29,30).
What are the key properties of N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide?
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide has a molecular weight of 454.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]but-2-ynamide is sourced from PubChem (CID 167248050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).