N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(oxetan-3-yl)piperazin-1-yl]acetamide

C28H34ClN7O4S — CID 118722227

About N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(oxetan-3-yl)piperazin-1-yl]acetamide

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(oxetan-3-yl)piperazin-1-yl]acetamide (PubChem CID 118722227) has the molecular formula C28H34ClN7O4S and a molecular weight of 600.15 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(oxetan-3-yl)piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(oxetan-3-yl)piperazin-1-yl]acetamide
• PubChem CID: 118722227
• Molecular Formula: C28H34ClN7O4S
• Molecular Weight: 600.15 g/mol
• Exact Mass: 599.21
• IUPAC Name: N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(oxetan-3-yl)piperazin-1-yl]acetamide
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCN(C4COC4)CC3)c2)ncc1Cl
• InChI: InChI=1S/C28H34ClN7O4S/c1-19(2)41(38,39)25-9-4-3-8-24(25)33-27-23(29)15-30-28(34-27)32-21-7-5-6-20(14-21)31-26(37)16-35-10-12-36(13-11-35)22-17-40-18-22/h3-9,14-15,19,22H,10-13,16-18H2,1-2H3,(H,31,37)(H2,30,32,33,34)
• InChIKey: BLQJPEQBTMZVKM-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.15
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(oxetan-3-yl)piperazin-1-yl]acetamide?

The IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(oxetan-3-yl)piperazin-1-yl]acetamide (CID 118722227) is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(oxetan-3-yl)piperazin-1-yl]acetamide.

What is the SMILES notation for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(oxetan-3-yl)piperazin-1-yl]acetamide?

The canonical SMILES for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(oxetan-3-yl)piperazin-1-yl]acetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCN(C4COC4)CC3)c2)ncc1Cl.

What is the InChIKey of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(oxetan-3-yl)piperazin-1-yl]acetamide?

The InChIKey is BLQJPEQBTMZVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O4S/c1-19(2)41(38,39)25-9-4-3-8-24(25)33-27-23(29)15-30-28(34-27)32-21-7-5-6-20(14-21)31-26(37)16-35-10-12-36(13-11-35)22-17-40-18-22/h3-9,14-15,19,22H,10-13,16-18H2,1-2H3,(H,31,37)(H2,30,32,33,34).

What are the key properties of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(oxetan-3-yl)piperazin-1-yl]acetamide?

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(oxetan-3-yl)piperazin-1-yl]acetamide has a molecular weight of 600.15 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(oxetan-3-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 118722227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).