1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one

C30H37ClN8O5S — CID 155519610

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

1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one (PubChem CID 155519610) has the molecular formula C30H37ClN8O5S and a molecular weight of 657.20 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one
• PubChem CID: 155519610
• Molecular Formula: C30H37ClN8O5S
• Molecular Weight: 657.20 g/mol
• Exact Mass: 656.23
• IUPAC Name: 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one
• SMILES: COc1cc(N2CCN(CC(=O)N3CCN(C)CC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C30H37ClN8O5S/c1-20(2)45(42,43)26-8-6-5-7-24(26)33-28-22(31)18-32-29(35-28)34-23-10-9-21(17-25(23)44-4)39-16-15-38(30(39)41)19-27(40)37-13-11-36(3)12-14-37/h5-10,17-18,20H,11-16,19H2,1-4H3,(H2,32,33,34,35)
• InChIKey: NFUNPZHOYQJPEH-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 140.31 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	657.20
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one?

The IUPAC name of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one (CID 155519610) is 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one?

The canonical SMILES for 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one is COc1cc(N2CCN(CC(=O)N3CCN(C)CC3)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-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one?

The InChIKey is NFUNPZHOYQJPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN8O5S/c1-20(2)45(42,43)26-8-6-5-7-24(26)33-28-22(31)18-32-29(35-28)34-23-10-9-21(17-25(23)44-4)39-16-15-38(30(39)41)19-27(40)37-13-11-36(3)12-14-37/h5-10,17-18,20H,11-16,19H2,1-4H3,(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-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one?

1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one has a molecular weight of 657.20 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one is sourced from PubChem (CID 155519610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).