1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-4-yl]phenyl]urea

C26H31N9O2S — CID 155513236

About 1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-4-yl]phenyl]urea

1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-4-yl]phenyl]urea (PubChem CID 155513236) has the molecular formula C26H31N9O2S and a molecular weight of 533.66 g/mol. Its IUPAC name is 1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-4-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-4-yl]phenyl]urea
• PubChem CID: 155513236
• Molecular Formula: C26H31N9O2S
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.23
• IUPAC Name: 1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-4-yl]phenyl]urea
• SMILES: CCc1cc(NC(=O)Nc2ccc(-c3csc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)n3)cc2)no1
• InChI: InChI=1S/C26H31N9O2S/c1-4-20-14-23(33-37-20)31-25(36)29-19-8-6-18(7-9-19)21-16-38-26(30-21)32-22-15-24(28-17(3)27-22)35-12-10-34(5-2)11-13-35/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,27,28,30,32)(H2,29,31,33,36)
• InChIKey: HHRKVEGLXALQPB-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 124.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-4-yl]phenyl]urea?

The IUPAC name of 1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-4-yl]phenyl]urea (CID 155513236) is 1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-4-yl]phenyl]urea.

What is the SMILES notation for 1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-4-yl]phenyl]urea?

The canonical SMILES for 1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-4-yl]phenyl]urea is CCc1cc(NC(=O)Nc2ccc(-c3csc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)n3)cc2)no1.

What is the InChIKey of 1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-4-yl]phenyl]urea?

The InChIKey is HHRKVEGLXALQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2S/c1-4-20-14-23(33-37-20)31-25(36)29-19-8-6-18(7-9-19)21-16-38-26(30-21)32-22-15-24(28-17(3)27-22)35-12-10-34(5-2)11-13-35/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,27,28,30,32)(H2,29,31,33,36).

What are the key properties of 1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-4-yl]phenyl]urea?

1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-4-yl]phenyl]urea has a molecular weight of 533.66 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-4-yl]phenyl]urea is sourced from PubChem (CID 155513236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).