2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide

C27H32ClN7O5S — CID 155541767

About 2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide

2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide (PubChem CID 155541767) has the molecular formula C27H32ClN7O5S and a molecular weight of 602.12 g/mol. Its IUPAC name is 2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 155541767
• Molecular Formula: C27H32ClN7O5S
• Molecular Weight: 602.12 g/mol
• Exact Mass: 601.19
• IUPAC Name: 2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide
• SMILES: COc1cc(N2CCN(CC(=O)N(C)C)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C27H32ClN7O5S/c1-17(2)41(38,39)23-9-7-6-8-21(23)30-25-19(28)15-29-26(32-25)31-20-11-10-18(14-22(20)40-5)35-13-12-34(27(35)37)16-24(36)33(3)4/h6-11,14-15,17H,12-13,16H2,1-5H3,(H2,29,30,31,32)
• InChIKey: WTHYAPGHJBPUJT-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 137.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.12
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide (CID 155541767) is 2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide is COc1cc(N2CCN(CC(=O)N(C)C)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide?

The InChIKey is WTHYAPGHJBPUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O5S/c1-17(2)41(38,39)23-9-7-6-8-21(23)30-25-19(28)15-29-26(32-25)31-20-11-10-18(14-22(20)40-5)35-13-12-34(27(35)37)16-24(36)33(3)4/h6-11,14-15,17H,12-13,16H2,1-5H3,(H2,29,30,31,32).

What are the key properties of 2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide?

2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 602.12 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 155541767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).