1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]butan-2-one;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carbaldehyde;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-N-methylacetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide;2-[(3R)-3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-N-methylacetamide

C118H142Cl6F4N36O6 — CID 160784356

About 1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]butan-2-one;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carbaldehyde;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-N-methylacetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide;2-[(3R)-3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-N-methylacetamide

1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]butan-2-one;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carbaldehyde;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-N-methylacetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide;2-[(3R)-3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-N-methylacetamide (PubChem CID 160784356) has the molecular formula C118H142Cl6F4N36O6 and a molecular weight of 2449.39 g/mol. Its IUPAC name is 1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]butan-2-one;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carbaldehyde;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-N-methylacetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide;2-[(3R)-3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]butan-2-one;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carbaldehyde;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-N-methylacetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide;2-[(3R)-3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-N-methylacetamide
• PubChem CID: 160784356
• Molecular Formula: C118H142Cl6F4N36O6
• Molecular Weight: 2449.39 g/mol
• Exact Mass: 2445.00
• IUPAC Name: 1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]butan-2-one;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carbaldehyde;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-N-methylacetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide;2-[(3R)-3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-N-methylacetamide
• SMILES: CCC(=O)CN1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2Cl)CC1.CNC(=O)CN1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2OC)CC1.CNC(=O)CN1CCC[C@H](c2cc(C)c(Cc3ncc(Cl)c(Cc4cc(C)[nH]n4)n3)cc2C)C1.Cc1cc(Nc2nc(Nc3cc(C(F)(F)F)c(C4CCN(CC(N)=O)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C=O)CC4)cc3F)ncc2Cl)n[nH]1
• InChI: InChI=1S/C26H33ClN6O.C24H29Cl2N7O.C24H31ClN8O2.C23H26ClF3N8O.C21H23ClFN7O/c1-16-9-22(19-6-5-7-33(14-19)15-26(34)28-4)17(2)8-20(16)11-25-29-13-23(27)24(30-25)12-21-10-18(3)31-32-21;1-4-17(34)13-33-7-5-16(6-8-33)18-9-14(2)21(11-19(18)25)28-24-27-12-20(26)23(30-24)29-22-10-15(3)31-32-22;1-14-9-17(16-5-7-33(8-6-16)13-22(34)26-3)20(35-4)11-19(14)28-24-27-12-18(25)23(30-24)29-21-10-15(2)31-32-21;1-12-7-15(14-3-5-35(6-4-14)11-19(28)36)16(23(25,26)27)9-18(12)30-22-29-10-17(24)21(32-22)31-20-8-13(2)33-34-20;1-12-7-18(17(23)9-15(12)14-3-5-30(11-31)6-4-14)25-21-24-10-16(22)20(27-21)26-19-8-13(2)28-29-19/h8-10,13,19H,5-7,11-12,14-15H2,1-4H3,(H,28,34)(H,31,32);9-12,16H,4-8,13H2,1-3H3,(H3,27,28,29,30,31,32);9-12,16H,5-8,13H2,1-4H3,(H,26,34)(H3,27,28,29,30,31,32);7-10,14H,3-6,11H2,1-2H3,(H2,28,36)(H3,29,30,31,32,33,34);7-11,14H,3-6H2,1-2H3,(H3,24,25,26,27,28,29)/t19-;;;;/m0..../s1
• InChIKey: SAZVVZJJVARPPT-QMKYUQMLSA-N
• XLogP: 22.62
• TPSA: 529.40 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 36
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2449.39
LogP ≤ 5	22.62
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]butan-2-one;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carbaldehyde;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-N-methylacetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide;2-[(3R)-3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-N-methylacetamide?

The IUPAC name of 1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]butan-2-one;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carbaldehyde;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-N-methylacetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide;2-[(3R)-3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-N-methylacetamide (CID 160784356) is 1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]butan-2-one;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carbaldehyde;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-N-methylacetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide;2-[(3R)-3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-N-methylacetamide.

What is the SMILES notation for 1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]butan-2-one;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carbaldehyde;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-N-methylacetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide;2-[(3R)-3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-N-methylacetamide?

The canonical SMILES for 1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]butan-2-one;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carbaldehyde;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-N-methylacetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide;2-[(3R)-3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-N-methylacetamide is CCC(=O)CN1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2Cl)CC1.CNC(=O)CN1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2OC)CC1.CNC(=O)CN1CCC[C@H](c2cc(C)c(Cc3ncc(Cl)c(Cc4cc(C)[nH]n4)n3)cc2C)C1.Cc1cc(Nc2nc(Nc3cc(C(F)(F)F)c(C4CCN(CC(N)=O)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C=O)CC4)cc3F)ncc2Cl)n[nH]1.

What is the InChIKey of 1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]butan-2-one;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carbaldehyde;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-N-methylacetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide;2-[(3R)-3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-N-methylacetamide?

The InChIKey is SAZVVZJJVARPPT-QMKYUQMLSA-N. The full InChI is InChI=1S/C26H33ClN6O.C24H29Cl2N7O.C24H31ClN8O2.C23H26ClF3N8O.C21H23ClFN7O/c1-16-9-22(19-6-5-7-33(14-19)15-26(34)28-4)17(2)8-20(16)11-25-29-13-23(27)24(30-25)12-21-10-18(3)31-32-21;1-4-17(34)13-33-7-5-16(6-8-33)18-9-14(2)21(11-19(18)25)28-24-27-12-20(26)23(30-24)29-22-10-15(3)31-32-22;1-14-9-17(16-5-7-33(8-6-16)13-22(34)26-3)20(35-4)11-19(14)28-24-27-12-18(25)23(30-24)29-21-10-15(2)31-32-21;1-12-7-15(14-3-5-35(6-4-14)11-19(28)36)16(23(25,26)27)9-18(12)30-22-29-10-17(24)21(32-22)31-20-8-13(2)33-34-20;1-12-7-18(17(23)9-15(12)14-3-5-30(11-31)6-4-14)25-21-24-10-16(22)20(27-21)26-19-8-13(2)28-29-19/h8-10,13,19H,5-7,11-12,14-15H2,1-4H3,(H,28,34)(H,31,32);9-12,16H,4-8,13H2,1-3H3,(H3,27,28,29,30,31,32);9-12,16H,5-8,13H2,1-4H3,(H,26,34)(H3,27,28,29,30,31,32);7-10,14H,3-6,11H2,1-2H3,(H2,28,36)(H3,29,30,31,32,33,34);7-11,14H,3-6H2,1-2H3,(H3,24,25,26,27,28,29)/t19-;;;;/m0..../s1.

What are the key properties of 1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]butan-2-one;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carbaldehyde;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-N-methylacetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide;2-[(3R)-3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-N-methylacetamide?

1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]butan-2-one;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carbaldehyde;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-N-methylacetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide;2-[(3R)-3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-N-methylacetamide has a molecular weight of 2449.39 g/mol, XLogP of 22.62, 36 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]butan-2-one;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carbaldehyde;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-N-methylacetamide;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide;2-[(3R)-3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 160784356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).