2-[4-[4-[[5-chloro-4-[(5-ethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]acetamide;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrol-1-ylethanone

C100H119Cl4F3N30O5 — CID 161093153

About 2-[4-[4-[[5-chloro-4-[(5-ethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]acetamide;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrol-1-ylethanone

2-[4-[4-[[5-chloro-4-[(5-ethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]acetamide;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrol-1-ylethanone (PubChem CID 161093153) has the molecular formula C100H119Cl4F3N30O5 and a molecular weight of 2020.06 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-[(5-ethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]acetamide;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrol-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-chloro-4-[(5-ethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]acetamide;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrol-1-ylethanone
• PubChem CID: 161093153
• Molecular Formula: C100H119Cl4F3N30O5
• Molecular Weight: 2020.06 g/mol
• Exact Mass: 2016.87
• IUPAC Name: 2-[4-[4-[[5-chloro-4-[(5-ethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]acetamide;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrol-1-ylethanone
• SMILES: CCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC(N)=O)CC4)cc3F)ncc2Cl)n[nH]1.COc1cc(Nc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)c(C)cc1C1CCN(CC(N)=O)CC1.Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C(=O)CN5CCCC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C(=O)Cn5cccc5)CC4)cc3F)ncc2Cl)n[nH]1
• InChI: InChI=1S/C27H33ClFN7O.C27H29ClFN7O.C23H28ClFN8O.C23H29ClN8O2/c2*1-17-11-20(13-24-30-15-22(28)27(31-24)32-25-12-18(2)33-34-25)23(29)14-21(17)19-5-9-36(10-6-19)26(37)16-35-7-3-4-8-35;1-3-15-9-21(32-31-15)29-22-17(24)11-27-23(30-22)28-19-8-13(2)16(10-18(19)25)14-4-6-33(7-5-14)12-20(26)34;1-13-8-16(15-4-6-32(7-5-15)12-20(25)33)19(34-3)10-18(13)27-23-26-11-17(24)22(29-23)28-21-9-14(2)30-31-21/h11-12,14-15,19H,3-10,13,16H2,1-2H3,(H2,30,31,32,33,34);3-4,7-8,11-12,14-15,19H,5-6,9-10,13,16H2,1-2H3,(H2,30,31,32,33,34);8-11,14H,3-7,12H2,1-2H3,(H2,26,34)(H3,27,28,29,30,31,32);8-11,15H,4-7,12H2,1-3H3,(H2,25,33)(H3,26,27,28,29,30,31)
• InChIKey: UHLFAAPRCSDPJF-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 440.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2020.06
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-ethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]acetamide;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrol-1-ylethanone?

The IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-ethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]acetamide;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrol-1-ylethanone (CID 161093153) is 2-[4-[4-[[5-chloro-4-[(5-ethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]acetamide;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrol-1-ylethanone.

What is the SMILES notation for 2-[4-[4-[[5-chloro-4-[(5-ethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]acetamide;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrol-1-ylethanone?

The canonical SMILES for 2-[4-[4-[[5-chloro-4-[(5-ethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]acetamide;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrol-1-ylethanone is CCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC(N)=O)CC4)cc3F)ncc2Cl)n[nH]1.COc1cc(Nc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)c(C)cc1C1CCN(CC(N)=O)CC1.Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C(=O)CN5CCCC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C(=O)Cn5cccc5)CC4)cc3F)ncc2Cl)n[nH]1.

What is the InChIKey of 2-[4-[4-[[5-chloro-4-[(5-ethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]acetamide;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrol-1-ylethanone?

The InChIKey is UHLFAAPRCSDPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN7O.C27H29ClFN7O.C23H28ClFN8O.C23H29ClN8O2/c2*1-17-11-20(13-24-30-15-22(28)27(31-24)32-25-12-18(2)33-34-25)23(29)14-21(17)19-5-9-36(10-6-19)26(37)16-35-7-3-4-8-35;1-3-15-9-21(32-31-15)29-22-17(24)11-27-23(30-22)28-19-8-13(2)16(10-18(19)25)14-4-6-33(7-5-14)12-20(26)34;1-13-8-16(15-4-6-32(7-5-15)12-20(25)33)19(34-3)10-18(13)27-23-26-11-17(24)22(29-23)28-21-9-14(2)30-31-21/h11-12,14-15,19H,3-10,13,16H2,1-2H3,(H2,30,31,32,33,34);3-4,7-8,11-12,14-15,19H,5-6,9-10,13,16H2,1-2H3,(H2,30,31,32,33,34);8-11,14H,3-7,12H2,1-2H3,(H2,26,34)(H3,27,28,29,30,31,32);8-11,15H,4-7,12H2,1-3H3,(H2,25,33)(H3,26,27,28,29,30,31).

What are the key properties of 2-[4-[4-[[5-chloro-4-[(5-ethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]acetamide;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrol-1-ylethanone?

2-[4-[4-[[5-chloro-4-[(5-ethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]acetamide;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrol-1-ylethanone has a molecular weight of 2020.06 g/mol, XLogP of 17.54, 30 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-chloro-4-[(5-ethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]acetamide;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-pyrrol-1-ylethanone is sourced from PubChem (CID 161093153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).