4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile

C22H21N9O — CID 146305204

IUPAC4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
SMILESC[C@@H](Cn1cncn1)Oc1cc(-c2cnc(Nc3cnn(C4CC4)c3)nc2)ccc1C#N
InChIInChI=1S/C22H21N9O/c1-15(11-30-14-24-13-28-30)32-21-6-16(2-3-17(21)7-23)18-8-25-22(26-9-18)29-19-10-27-31(12-19)20-4-5-20/h2-3,6,8-10,12-15,20H,4-5,11H2,1H3,(H,25,26,29)/t15-/m0/s1
InChIKeyKORAUTCZGKNUOY-HNNXBMFYSA-N
MW427.47 g/mol
LogP3.35
Rot. Bonds8

About 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146305204) has the molecular formula C22H21N9O and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
PubChem CID146305204
Molecular FormulaC22H21N9O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
SMILESC[C@@H](Cn1cncn1)Oc1cc(-c2cnc(Nc3cnn(C4CC4)c3)nc2)ccc1C#N
InChIInChI=1S/C22H21N9O/c1-15(11-30-14-24-13-28-30)32-21-6-16(2-3-17(21)7-23)18-8-25-22(26-9-18)29-19-10-27-31(12-19)20-4-5-20/h2-3,6,8-10,12-15,20H,4-5,11H2,1H3,(H,25,26,29)/t15-/m0/s1
InChIKeyKORAUTCZGKNUOY-HNNXBMFYSA-N
XLogP3.35
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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
4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(3-propan-2-yloxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 166761589
4-[2-[[1-cyclohexyl-3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 166761627
4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(2-propan-2-yloxyethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146446643
4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146446668
4-[2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
CID 146445788
4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
CID 146446025
4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146446193
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
2-[(2S)-1-(4-fluoroimidazol-1-yl)propan-2-yl]oxy-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile
CID 146304959

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?
The IUPAC name of 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) is 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile is C[C@@H](Cn1cncn1)Oc1cc(-c2cnc(Nc3cnn(C4CC4)c3)nc2)ccc1C#N.
What is the InChIKey of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?
The InChIKey is KORAUTCZGKNUOY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N9O/c1-15(11-30-14-24-13-28-30)32-21-6-16(2-3-17(21)7-23)18-8-25-22(26-9-18)29-19-10-27-31(12-19)20-4-5-20/h2-3,6,8-10,12-15,20H,4-5,11H2,1H3,(H,25,26,29)/t15-/m0/s1.
What are the key properties of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?
4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 427.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146305204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).