1-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;(2S)-3-[2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide

C126H149Cl5F8N34O5 — CID 161031621

About 1-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;(2S)-3-[2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide

1-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;(2S)-3-[2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide (PubChem CID 161031621) has the molecular formula C126H149Cl5F8N34O5 and a molecular weight of 2549.06 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;(2S)-3-[2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 1-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;(2S)-3-[2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide
• PubChem CID: 161031621
• Molecular Formula: C126H149Cl5F8N34O5
• Molecular Weight: 2549.06 g/mol
• Exact Mass: 2545.08
• IUPAC Name: 1-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;(2S)-3-[2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide
• SMILES: CCC(=O)CN1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)CC1.Cc1cc(C2CCN(CC(N)=O)CC2)c(C)cc1Cc1ncc(Cl)c(Cc2cc(C3CC3)n[nH]2)n1.Cc1cc(Cc2ncc(Cl)c(Cc3cc(C4CC4)n[nH]3)n2)c(F)cc1C1CCN(CC(N)=O)CC1.Cc1cc(Nc2nc(Nc3cc(C(F)(F)F)c(C4CCN(CC(N)=O)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCCCN4C[C@H](O)C(F)(F)F)cc3C)ncc2Cl)n[nH]1
• InChI: InChI=1S/C27H34ClN7O.C27H33ClN6O.C26H30ClFN6O.C24H29ClF3N7O.C22H23ClF4N8O/c1-4-20(36)15-35-9-7-18(8-10-35)21-11-17(3)23(12-16(21)2)30-27-29-14-22(28)26(32-27)31-25-13-24(33-34-25)19-5-6-19;1-16-10-22(18-5-7-34(8-6-18)15-26(29)35)17(2)9-20(16)11-27-30-14-23(28)25(31-27)13-21-12-24(33-32-21)19-3-4-19;1-15-8-18(22(28)12-20(15)16-4-6-34(7-5-16)14-25(29)35)9-26-30-13-21(27)24(31-26)11-19-10-23(33-32-19)17-2-3-17;1-13-9-18(30-23-29-11-17(25)22(32-23)31-21-10-15(3)33-34-21)14(2)8-16(13)19-6-4-5-7-35(19)12-20(36)24(26,27)28;1-11-6-19(34-33-11)31-20-15(23)9-29-21(32-20)30-17-8-14(22(25,26)27)13(7-16(17)24)12-2-4-35(5-3-12)10-18(28)36/h11-14,18-19H,4-10,15H2,1-3H3,(H3,29,30,31,32,33,34);9-10,12,14,18-19H,3-8,11,13,15H2,1-2H3,(H2,29,35)(H,32,33);8,10,12-13,16-17H,2-7,9,11,14H2,1H3,(H2,29,35)(H,32,33);8-11,19-20,36H,4-7,12H2,1-3H3,(H3,29,30,31,32,33,34);6-9,12H,2-5,10H2,1H3,(H2,28,36)(H3,29,30,31,32,33,34)/t;;;19?,20-;/m...0./s1
• InChIKey: TZRRZERUSHQWSC-QVHAQBSHSA-N
• XLogP: 24.40
• TPSA: 527.25 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 39
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2549.06
LogP ≤ 5	24.40
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;(2S)-3-[2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide?

The IUPAC name of 1-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;(2S)-3-[2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide (CID 161031621) is 1-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;(2S)-3-[2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide.

What is the SMILES notation for 1-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;(2S)-3-[2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide?

The canonical SMILES for 1-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;(2S)-3-[2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide is CCC(=O)CN1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)CC1.Cc1cc(C2CCN(CC(N)=O)CC2)c(C)cc1Cc1ncc(Cl)c(Cc2cc(C3CC3)n[nH]2)n1.Cc1cc(Cc2ncc(Cl)c(Cc3cc(C4CC4)n[nH]3)n2)c(F)cc1C1CCN(CC(N)=O)CC1.Cc1cc(Nc2nc(Nc3cc(C(F)(F)F)c(C4CCN(CC(N)=O)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCCCN4C[C@H](O)C(F)(F)F)cc3C)ncc2Cl)n[nH]1.

What is the InChIKey of 1-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;(2S)-3-[2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide?

The InChIKey is TZRRZERUSHQWSC-QVHAQBSHSA-N. The full InChI is InChI=1S/C27H34ClN7O.C27H33ClN6O.C26H30ClFN6O.C24H29ClF3N7O.C22H23ClF4N8O/c1-4-20(36)15-35-9-7-18(8-10-35)21-11-17(3)23(12-16(21)2)30-27-29-14-22(28)26(32-27)31-25-13-24(33-34-25)19-5-6-19;1-16-10-22(18-5-7-34(8-6-18)15-26(29)35)17(2)9-20(16)11-27-30-14-23(28)25(31-27)13-21-12-24(33-32-21)19-3-4-19;1-15-8-18(22(28)12-20(15)16-4-6-34(7-5-16)14-25(29)35)9-26-30-13-21(27)24(31-26)11-19-10-23(33-32-19)17-2-3-17;1-13-9-18(30-23-29-11-17(25)22(32-23)31-21-10-15(3)33-34-21)14(2)8-16(13)19-6-4-5-7-35(19)12-20(36)24(26,27)28;1-11-6-19(34-33-11)31-20-15(23)9-29-21(32-20)30-17-8-14(22(25,26)27)13(7-16(17)24)12-2-4-35(5-3-12)10-18(28)36/h11-14,18-19H,4-10,15H2,1-3H3,(H3,29,30,31,32,33,34);9-10,12,14,18-19H,3-8,11,13,15H2,1-2H3,(H2,29,35)(H,32,33);8,10,12-13,16-17H,2-7,9,11,14H2,1H3,(H2,29,35)(H,32,33);8-11,19-20,36H,4-7,12H2,1-3H3,(H3,29,30,31,32,33,34);6-9,12H,2-5,10H2,1H3,(H2,28,36)(H3,29,30,31,32,33,34)/t;;;19?,20-;/m...0./s1.

What are the key properties of 1-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;(2S)-3-[2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide?

1-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;(2S)-3-[2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide has a molecular weight of 2549.06 g/mol, XLogP of 24.40, 39 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]acetamide;2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide;(2S)-3-[2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 161031621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).