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

C28H36N10O2 — CID 70654979

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]urea (PubChem CID 70654979) has the molecular formula C28H36N10O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]urea
• PubChem CID: 70654979
• Molecular Formula: C28H36N10O2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.30
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-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(N2CCN(C)CC2)n1
• InChI: InChI=1S/C28H36N10O2/c1-18-30-23(16-26(31-18)38-12-10-37(5)11-13-38)32-24-14-21(34-35-24)20-8-6-19(7-9-20)17-29-27(39)33-25-15-22(40-36-25)28(2,3)4/h6-9,14-16H,10-13,17H2,1-5H3,(H2,29,33,36,39)(H2,30,31,32,34,35)
• InChIKey: CTKQPPMTGQKFRE-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 140.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
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-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]urea (CID 70654979) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-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(N2CCN(C)CC2)n1.

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

The InChIKey is CTKQPPMTGQKFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N10O2/c1-18-30-23(16-26(31-18)38-12-10-37(5)11-13-38)32-24-14-21(34-35-24)20-8-6-19(7-9-20)17-29-27(39)33-25-15-22(40-36-25)28(2,3)4/h6-9,14-16H,10-13,17H2,1-5H3,(H2,29,33,36,39)(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-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]urea has a molecular weight of 544.66 g/mol, XLogP of 4.28, 7 rotatable bonds, 4 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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]urea is sourced from PubChem (CID 70654979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).