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

C41H48N8O2 — CID 68826462

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68826462) has the molecular formula C41H48N8O2 and a molecular weight of 684.89 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoyl]piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 68826462
• Molecular Formula: C41H48N8O2
• Molecular Weight: 684.89 g/mol
• Exact Mass: 684.39
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoyl]piperidin-4-yl]methyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)c3ccc(N(C)c4nc(C)cc(C)n4)cc3)CC2)cc1
• InChI: InChI=1S/C41H48N8O2/c1-27-12-16-34(17-13-27)49-37(26-36(46-49)41(4,5)6)45-40(51)44-35-11-9-8-10-32(35)25-30-20-22-48(23-21-30)38(50)31-14-18-33(19-15-31)47(7)39-42-28(2)24-29(3)43-39/h8-19,24,26,30H,20-23,25H2,1-7H3,(H2,44,45,51)
• InChIKey: AOBGIEQJVPFPFD-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.89
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
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-[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoyl]piperidin-4-yl]methyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoyl]piperidin-4-yl]methyl]phenyl]urea (CID 68826462) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoyl]piperidin-4-yl]methyl]phenyl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoyl]piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)c3ccc(N(C)c4nc(C)cc(C)n4)cc3)CC2)cc1.

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

The InChIKey is AOBGIEQJVPFPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N8O2/c1-27-12-16-34(17-13-27)49-37(26-36(46-49)41(4,5)6)45-40(51)44-35-11-9-8-10-32(35)25-30-20-22-48(23-21-30)38(50)31-14-18-33(19-15-31)47(7)39-42-28(2)24-29(3)43-39/h8-19,24,26,30H,20-23,25H2,1-7H3,(H2,44,45,51).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 684.89 g/mol, XLogP of 8.39, 8 rotatable bonds, 2 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-[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68826462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).