2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetic acid;1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone

C83H94Cl3F6N17O15S3 — CID 159798349

About 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetic acid;1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone

2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetic acid;1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone (PubChem CID 159798349) has the molecular formula C83H94Cl3F6N17O15S3 and a molecular weight of 1886.32 g/mol. Its IUPAC name is 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetic acid;1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetic acid;1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone
• PubChem CID: 159798349
• Molecular Formula: C83H94Cl3F6N17O15S3
• Molecular Weight: 1886.32 g/mol
• Exact Mass: 1883.52
• IUPAC Name: 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetic acid;1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone
• SMILES: COc1ccc(CC(=O)N2CCCCC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1ccc(CC(=O)N2CCN(C(=O)C(F)(F)F)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1ccc(CC(=O)O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.O=C(N1CCNCC1)C(F)(F)F
• InChI: InChI=1S/C28H30ClF3N6O5S.C27H32ClN5O4S.C22H23ClN4O5S.C6H9F3N2O/c1-17(2)44(41,42)23-7-5-4-6-20(23)34-25-19(29)16-33-27(36-25)35-21-14-18(8-9-22(21)43-3)15-24(39)37-10-12-38(13-11-37)26(40)28(30,31)32;1-18(2)38(35,36)24-10-6-5-9-21(24)30-26-20(28)17-29-27(32-26)31-22-15-19(11-12-23(22)37-3)16-25(34)33-13-7-4-8-14-33;1-13(2)33(30,31)19-7-5-4-6-16(19)25-21-15(23)12-24-22(27-21)26-17-10-14(11-20(28)29)8-9-18(17)32-3;7-6(8,9)5(12)11-3-1-10-2-4-11/h4-9,14,16-17H,10-13,15H2,1-3H3,(H2,33,34,35,36);5-6,9-12,15,17-18H,4,7-8,13-14,16H2,1-3H3,(H2,29,30,31,32);4-10,12-13H,11H2,1-3H3,(H,28,29)(H2,24,25,26,27);10H,1-4H2
• InChIKey: NJLPEAPEWCJLFF-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 410.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1886.32
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetic acid;1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone?

The IUPAC name of 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetic acid;1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone (CID 159798349) is 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetic acid;1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone.

What is the SMILES notation for 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetic acid;1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone?

The canonical SMILES for 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetic acid;1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone is COc1ccc(CC(=O)N2CCCCC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1ccc(CC(=O)N2CCN(C(=O)C(F)(F)F)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1ccc(CC(=O)O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.O=C(N1CCNCC1)C(F)(F)F.

What is the InChIKey of 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetic acid;1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone?

The InChIKey is NJLPEAPEWCJLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N6O5S.C27H32ClN5O4S.C22H23ClN4O5S.C6H9F3N2O/c1-17(2)44(41,42)23-7-5-4-6-20(23)34-25-19(29)16-33-27(36-25)35-21-14-18(8-9-22(21)43-3)15-24(39)37-10-12-38(13-11-37)26(40)28(30,31)32;1-18(2)38(35,36)24-10-6-5-9-21(24)30-26-20(28)17-29-27(32-26)31-22-15-19(11-12-23(22)37-3)16-25(34)33-13-7-4-8-14-33;1-13(2)33(30,31)19-7-5-4-6-16(19)25-21-15(23)12-24-22(27-21)26-17-10-14(11-20(28)29)8-9-18(17)32-3;7-6(8,9)5(12)11-3-1-10-2-4-11/h4-9,14,16-17H,10-13,15H2,1-3H3,(H2,33,34,35,36);5-6,9-12,15,17-18H,4,7-8,13-14,16H2,1-3H3,(H2,29,30,31,32);4-10,12-13H,11H2,1-3H3,(H,28,29)(H2,24,25,26,27);10H,1-4H2.

What are the key properties of 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetic acid;1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone?

2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetic acid;1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone has a molecular weight of 1886.32 g/mol, XLogP of 14.36, 27 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetic acid;1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone is sourced from PubChem (CID 159798349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).