2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile

C21H19FN8O — CID 146304959

IUPAC2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile
SMILESC[C@@H](Cn1cnc(F)c1)Oc1cc(-c2cnc(Nc3cnn(C)c3)nc2)ccc1C#N
InChIInChI=1S/C21H19FN8O/c1-14(10-30-12-20(22)26-13-30)31-19-5-15(3-4-16(19)6-23)17-7-24-21(25-8-17)28-18-9-27-29(2)11-18/h3-5,7-9,11-14H,10H2,1-2H3,(H,24,25,28)/t14-/m0/s1
InChIKeyKBGKCVUAGZDCDM-AWEZNQCLSA-N
MW418.44 g/mol
LogP3.30
Rot. Bonds7

About 2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile

2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile (PubChem CID 146304959) has the molecular formula C21H19FN8O and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile
PubChem CID146304959
Molecular FormulaC21H19FN8O
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Name2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile
SMILESC[C@@H](Cn1cnc(F)c1)Oc1cc(-c2cnc(Nc3cnn(C)c3)nc2)ccc1C#N
InChIInChI=1S/C21H19FN8O/c1-14(10-30-12-20(22)26-13-30)31-19-5-15(3-4-16(19)6-23)17-7-24-21(25-8-17)28-18-9-27-29(2)11-18/h3-5,7-9,11-14H,10H2,1-2H3,(H,24,25,28)/t14-/m0/s1
InChIKeyKBGKCVUAGZDCDM-AWEZNQCLSA-N
XLogP3.30
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305204
4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
CID 146305115
4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
CID 146305219
2-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile
CID 166882333
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
CID 130423399
4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 146304971
4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
CID 146304910
4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide
CID 146305325
4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
CID 146304801
4-[2-[[1-(4-oxocyclohexyl)-3-(1,2,2-trifluoroethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 175569633
2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile
CID 166882329
(2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol
CID 69092707

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile (CID 146304959) is 2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile is C[C@@H](Cn1cnc(F)c1)Oc1cc(-c2cnc(Nc3cnn(C)c3)nc2)ccc1C#N.
What is the InChIKey of 2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile?
The InChIKey is KBGKCVUAGZDCDM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19FN8O/c1-14(10-30-12-20(22)26-13-30)31-19-5-15(3-4-16(19)6-23)17-7-24-21(25-8-17)28-18-9-27-29(2)11-18/h3-5,7-9,11-14H,10H2,1-2H3,(H,24,25,28)/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile?
2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile has a molecular weight of 418.44 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 146304959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).