2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone

C28H34ClN5O6S2 — CID 162672561

About 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone

2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 162672561) has the molecular formula C28H34ClN5O6S2 and a molecular weight of 636.20 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
• PubChem CID: 162672561
• Molecular Formula: C28H34ClN5O6S2
• Molecular Weight: 636.20 g/mol
• Exact Mass: 635.16
• IUPAC Name: 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
• SMILES: COc1cc(S(=O)(=O)CC(=O)N2CCC(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C28H34ClN5O6S2/c1-18(2)42(38,39)25-8-6-5-7-23(25)31-27-21(29)16-30-28(33-27)32-22-10-9-20(15-24(22)40-4)41(36,37)17-26(35)34-13-11-19(3)12-14-34/h5-10,15-16,18-19H,11-14,17H2,1-4H3,(H2,30,31,32,33)
• InChIKey: RZUALUUSIYUGSY-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 147.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.20
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone?

The IUPAC name of 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone (CID 162672561) is 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone?

The canonical SMILES for 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone is COc1cc(S(=O)(=O)CC(=O)N2CCC(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone?

The InChIKey is RZUALUUSIYUGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O6S2/c1-18(2)42(38,39)25-8-6-5-7-23(25)31-27-21(29)16-30-28(33-27)32-22-10-9-20(15-24(22)40-4)41(36,37)17-26(35)34-13-11-19(3)12-14-34/h5-10,15-16,18-19H,11-14,17H2,1-4H3,(H2,30,31,32,33).

What are the key properties of 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone?

2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 636.20 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 162672561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).