4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid

C20H20N6O2 — CID 151290892

IUPAC4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(CC(C)(C)C#N)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20N6O2/c1-13-8-22-19(24-16-9-23-26(10-16)12-20(2,3)11-21)25-17(13)14-4-6-15(7-5-14)18(27)28/h4-10H,12H2,1-3H3,(H,27,28)(H,22,24,25)
InChIKeyOAKFXPYXABLOBR-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.64
Rot. Bonds6

About 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid

4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid (PubChem CID 151290892) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
PubChem CID151290892
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(CC(C)(C)C#N)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20N6O2/c1-13-8-22-19(24-16-9-23-26(10-16)12-20(2,3)11-21)25-17(13)14-4-6-15(7-5-14)18(27)28/h4-10H,12H2,1-3H3,(H,27,28)(H,22,24,25)
InChIKeyOAKFXPYXABLOBR-UHFFFAOYSA-N
XLogP3.64
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid with MolForge

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Related Compounds

N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 165161627
(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile
CID 167632838
(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 167632966
N-ethyl-4-[5-methyl-2-[[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 69092879
N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 165161648
N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 147857430
tert-butyl 4-[4-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 156781748
N-[(2S)-butan-2-yl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 69093738
2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile
CID 155203571
N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930907
3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile
CID 164844598
N-(1-cyanocyclopropyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928146

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid (CID 151290892) is 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid is Cc1cnc(Nc2cnn(CC(C)(C)C#N)c2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
The InChIKey is OAKFXPYXABLOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-13-8-22-19(24-16-9-23-26(10-16)12-20(2,3)11-21)25-17(13)14-4-6-15(7-5-14)18(27)28/h4-10H,12H2,1-3H3,(H,27,28)(H,22,24,25).
What are the key properties of 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid has a molecular weight of 376.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 151290892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).