2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]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;(3R,4R)-1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidine-3,4-diol

C102H125Cl4F7N28O7S — CID 160733773

About 2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]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;(3R,4R)-1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidine-3,4-diol

2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]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;(3R,4R)-1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidine-3,4-diol (PubChem CID 160733773) has the molecular formula C102H125Cl4F7N28O7S and a molecular weight of 2162.18 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]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;(3R,4R)-1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidine-3,4-diol.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]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;(3R,4R)-1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidine-3,4-diol
• PubChem CID: 160733773
• Molecular Formula: C102H125Cl4F7N28O7S
• Molecular Weight: 2162.18 g/mol
• Exact Mass: 2158.86
• IUPAC Name: 2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]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;(3R,4R)-1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidine-3,4-diol
• SMILES: Cc1cc(C2CCN(CC(N)=O)CC2)c(C)cc1Cc1ncc(Cl)c(Cc2cc(C3CC3)n[nH]2)n1.Cc1cc(Cc2nc(Nc3cc(C)c(C4CCN(S(=O)(=O)CCCN5C[C@@H](O)[C@H](O)C5)CC4)cc3C)ncc2Cl)n[nH]1.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/C29H40ClN7O4S.C27H33ClN6O.C24H29ClF3N7O.C22H23ClF4N8O/c1-18-12-25(32-29-31-15-24(30)26(33-29)14-22-13-20(3)34-35-22)19(2)11-23(18)21-5-8-37(9-6-21)42(40,41)10-4-7-36-16-27(38)28(39)17-36;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;1-13-9-18(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/h11-13,15,21,27-28,38-39H,4-10,14,16-17H2,1-3H3,(H,34,35)(H,31,32,33);9-10,12,14,18-19H,3-8,11,13,15H2,1-2H3,(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)/t27-,28-;;19?,20-;/m1.0./s1
• InChIKey: RURLIPSTWUGYKN-UCWUDGJFSA-N
• XLogP: 17.43
• TPSA: 475.20 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2162.18
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]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;(3R,4R)-1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidine-3,4-diol?

The IUPAC name of 2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]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;(3R,4R)-1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidine-3,4-diol (CID 160733773) is 2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]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;(3R,4R)-1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidine-3,4-diol.

What is the SMILES notation for 2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]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;(3R,4R)-1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidine-3,4-diol?

The canonical SMILES for 2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]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;(3R,4R)-1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidine-3,4-diol is Cc1cc(C2CCN(CC(N)=O)CC2)c(C)cc1Cc1ncc(Cl)c(Cc2cc(C3CC3)n[nH]2)n1.Cc1cc(Cc2nc(Nc3cc(C)c(C4CCN(S(=O)(=O)CCCN5C[C@@H](O)[C@H](O)C5)CC4)cc3C)ncc2Cl)n[nH]1.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 2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]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;(3R,4R)-1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidine-3,4-diol?

The InChIKey is RURLIPSTWUGYKN-UCWUDGJFSA-N. The full InChI is InChI=1S/C29H40ClN7O4S.C27H33ClN6O.C24H29ClF3N7O.C22H23ClF4N8O/c1-18-12-25(32-29-31-15-24(30)26(33-29)14-22-13-20(3)34-35-22)19(2)11-23(18)21-5-8-37(9-6-21)42(40,41)10-4-7-36-16-27(38)28(39)17-36;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;1-13-9-18(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/h11-13,15,21,27-28,38-39H,4-10,14,16-17H2,1-3H3,(H,34,35)(H,31,32,33);9-10,12,14,18-19H,3-8,11,13,15H2,1-2H3,(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)/t27-,28-;;19?,20-;/m1.0./s1.

What are the key properties of 2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]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;(3R,4R)-1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidine-3,4-diol?

2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]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;(3R,4R)-1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidine-3,4-diol has a molecular weight of 2162.18 g/mol, XLogP of 17.43, 32 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]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;(3R,4R)-1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 160733773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).