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

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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).