4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid

C30H36N8O3 — CID 118139847

About 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118139847) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118139847
• Molecular Formula: C30H36N8O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(C4CCC(C(=O)O)CC4)c3)n2)ccc1CNC(=O)c1cnn(C(C)(C)C)c1
• InChI: InChI=1S/C30H36N8O3/c1-19-13-21(5-6-22(19)14-32-27(39)23-15-34-38(17-23)30(2,3)4)26-11-12-31-29(36-26)35-24-16-33-37(18-24)25-9-7-20(8-10-25)28(40)41/h5-6,11-13,15-18,20,25H,7-10,14H2,1-4H3,(H,32,39)(H,40,41)(H,31,35,36)
• InChIKey: UPJQZHFYZVQYON-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 139.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 118139847) is 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid is Cc1cc(-c2ccnc(Nc3cnn(C4CCC(C(=O)O)CC4)c3)n2)ccc1CNC(=O)c1cnn(C(C)(C)C)c1.

What is the InChIKey of 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is UPJQZHFYZVQYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-19-13-21(5-6-22(19)14-32-27(39)23-15-34-38(17-23)30(2,3)4)26-11-12-31-29(36-26)35-24-16-33-37(18-24)25-9-7-20(8-10-25)28(40)41/h5-6,11-13,15-18,20,25H,7-10,14H2,1-4H3,(H,32,39)(H,40,41)(H,31,35,36).

What are the key properties of 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?

4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 556.67 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118139847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).