1-[2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetyl]piperidin-4-one

C30H34ClN7O6S — CID 155530641

About 1-[2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetyl]piperidin-4-one

1-[2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetyl]piperidin-4-one (PubChem CID 155530641) has the molecular formula C30H34ClN7O6S and a molecular weight of 656.17 g/mol. Its IUPAC name is 1-[2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetyl]piperidin-4-one.

Molecular Properties

• Compound Name: 1-[2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetyl]piperidin-4-one
• PubChem CID: 155530641
• Molecular Formula: C30H34ClN7O6S
• Molecular Weight: 656.17 g/mol
• Exact Mass: 655.20
• IUPAC Name: 1-[2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetyl]piperidin-4-one
• SMILES: COc1cc(N2CCN(CC(=O)N3CCC(=O)CC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C30H34ClN7O6S/c1-19(2)45(42,43)26-7-5-4-6-24(26)33-28-22(31)17-32-29(35-28)34-23-9-8-20(16-25(23)44-3)38-15-14-37(30(38)41)18-27(40)36-12-10-21(39)11-13-36/h4-9,16-17,19H,10-15,18H2,1-3H3,(H2,32,33,34,35)
• InChIKey: CWQBEWYRKVPJHU-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 154.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.17
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetyl]piperidin-4-one (CID 155530641) is 1-[2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetyl]piperidin-4-one.

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

The canonical SMILES for 1-[2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetyl]piperidin-4-one is COc1cc(N2CCN(CC(=O)N3CCC(=O)CC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

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

The InChIKey is CWQBEWYRKVPJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN7O6S/c1-19(2)45(42,43)26-7-5-4-6-24(26)33-28-22(31)17-32-29(35-28)34-23-9-8-20(16-25(23)44-3)38-15-14-37(30(38)41)18-27(40)36-12-10-21(39)11-13-36/h4-9,16-17,19H,10-15,18H2,1-3H3,(H2,32,33,34,35).

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

1-[2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetyl]piperidin-4-one has a molecular weight of 656.17 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetyl]piperidin-4-one is sourced from PubChem (CID 155530641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).