1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea

C27H34N10O2 — CID 73353451

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea (PubChem CID 73353451) has the molecular formula C27H34N10O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea
• PubChem CID: 73353451
• Molecular Formula: C27H34N10O2
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.29
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea
• SMILES: Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C(C)(C)C)on4)cc3)[nH]n2)cc(N2CCNCC2)n1
• InChI: InChI=1S/C27H34N10O2/c1-17-30-22(15-25(31-17)37-11-9-28-10-12-37)32-23-13-20(34-35-23)19-7-5-18(6-8-19)16-29-26(38)33-24-14-21(39-36-24)27(2,3)4/h5-8,13-15,28H,9-12,16H2,1-4H3,(H2,29,33,36,38)(H2,30,31,32,34,35)
• InChIKey: DCPLEPZZUMGUJX-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 148.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea (CID 73353451) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea is Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C(C)(C)C)on4)cc3)[nH]n2)cc(N2CCNCC2)n1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea?

The InChIKey is DCPLEPZZUMGUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N10O2/c1-17-30-22(15-25(31-17)37-11-9-28-10-12-37)32-23-13-20(34-35-23)19-7-5-18(6-8-19)16-29-26(38)33-24-14-21(39-36-24)27(2,3)4/h5-8,13-15,28H,9-12,16H2,1-4H3,(H2,29,33,36,38)(H2,30,31,32,34,35).

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea has a molecular weight of 530.64 g/mol, XLogP of 3.94, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea is sourced from PubChem (CID 73353451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).