1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidin-2-one

C30H36ClN7O5S — CID 155541352

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

1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidin-2-one (PubChem CID 155541352) has the molecular formula C30H36ClN7O5S and a molecular weight of 642.18 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidin-2-one
• PubChem CID: 155541352
• Molecular Formula: C30H36ClN7O5S
• Molecular Weight: 642.18 g/mol
• Exact Mass: 641.22
• IUPAC Name: 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidin-2-one
• SMILES: COc1cc(N2CCN(CC(=O)N3CCCCC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C30H36ClN7O5S/c1-20(2)44(41,42)26-10-6-5-9-24(26)33-28-22(31)18-32-29(35-28)34-23-12-11-21(17-25(23)43-3)38-16-15-37(30(38)40)19-27(39)36-13-7-4-8-14-36/h5-6,9-12,17-18,20H,4,7-8,13-16,19H2,1-3H3,(H2,32,33,34,35)
• InChIKey: WMYGNTKPSDMTJG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 137.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.18
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidin-2-one (CID 155541352) is 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidin-2-one.

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

The canonical SMILES for 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidin-2-one is COc1cc(N2CCN(CC(=O)N3CCCCC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

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

The InChIKey is WMYGNTKPSDMTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O5S/c1-20(2)44(41,42)26-10-6-5-9-24(26)33-28-22(31)18-32-29(35-28)34-23-12-11-21(17-25(23)43-3)38-16-15-37(30(38)40)19-27(39)36-13-7-4-8-14-36/h5-6,9-12,17-18,20H,4,7-8,13-16,19H2,1-3H3,(H2,32,33,34,35).

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

1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidin-2-one has a molecular weight of 642.18 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidin-2-one is sourced from PubChem (CID 155541352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).