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

C26H29N9O3S — CID 88876307

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

1-[4-[2-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea (PubChem CID 88876307) has the molecular formula C26H29N9O3S and a molecular weight of 547.65 g/mol. Its IUPAC name is 1-[4-[2-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[2-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea
• PubChem CID: 88876307
• Molecular Formula: C26H29N9O3S
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.21
• IUPAC Name: 1-[4-[2-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea
• SMILES: CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(C(C)=O)CC5)nc(C)n4)s3)cc2)no1
• InChI: InChI=1S/C26H29N9O3S/c1-4-20-13-23(33-38-20)31-25(37)30-19-7-5-18(6-8-19)21-15-27-26(39-21)32-22-14-24(29-16(2)28-22)35-11-9-34(10-12-35)17(3)36/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,28,29,32)(H2,30,31,33,37)
• InChIKey: NYRQJWQOSPIDIW-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 141.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea (CID 88876307) is 1-[4-[2-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea.

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

The canonical SMILES for 1-[4-[2-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea is CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(C(C)=O)CC5)nc(C)n4)s3)cc2)no1.

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

The InChIKey is NYRQJWQOSPIDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O3S/c1-4-20-13-23(33-38-20)31-25(37)30-19-7-5-18(6-8-19)21-15-27-26(39-21)32-22-14-24(29-16(2)28-22)35-11-9-34(10-12-35)17(3)36/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,28,29,32)(H2,30,31,33,37).

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

1-[4-[2-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea has a molecular weight of 547.65 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 88876307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).