1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea

C40H46N8O2 — CID 68824727

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68824727) has the molecular formula C40H46N8O2 and a molecular weight of 670.86 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 68824727
• Molecular Formula: C40H46N8O2
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.37
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(C(=O)c4cccc(Nc5nc(C)cc(C)n5)c4)CC3)c2)cc1
• InChI: InChI=1S/C40H46N8O2/c1-26-13-15-34(16-14-26)48-36(25-35(46-48)40(4,5)6)45-39(50)44-32-11-7-9-30(23-32)22-29-17-19-47(20-18-29)37(49)31-10-8-12-33(24-31)43-38-41-27(2)21-28(3)42-38/h7-16,21,23-25,29H,17-20,22H2,1-6H3,(H,41,42,43)(H2,44,45,50)
• InChIKey: RDTKUFMBESAKED-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 117.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea (CID 68824727) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(C(=O)c4cccc(Nc5nc(C)cc(C)n5)c4)CC3)c2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea?

The InChIKey is RDTKUFMBESAKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N8O2/c1-26-13-15-34(16-14-26)48-36(25-35(46-48)40(4,5)6)45-39(50)44-32-11-7-9-30(23-32)22-29-17-19-47(20-18-29)37(49)31-10-8-12-33(24-31)43-38-41-27(2)21-28(3)42-38/h7-16,21,23-25,29H,17-20,22H2,1-6H3,(H,41,42,43)(H2,44,45,50).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 670.86 g/mol, XLogP of 8.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68824727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).