5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
C105H126Cl4FN29O4S2 — CID 159022139
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C5CCS(=O)(=O)C5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C5CCS(=O)(=O)CC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5ccccn5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5cccnc5)CC4)cc3C)ncc2Cl)n[nH]1
InChIInChI=1S/2C27H31ClN8.C26H34ClN7O2S.C25H30ClFN6O2S/c1-17-12-24(31-27-30-15-23(28)26(33-27)32-25-13-19(3)34-35-25)18(2)11-22(17)21-6-9-36(10-7-21)16-20-5-4-8-29-14-20;1-17-13-24(31-27-30-15-23(28)26(33-27)32-25-14-19(3)34-35-25)18(2)12-22(17)20-7-10-36(11-8-20)16-21-6-4-5-9-29-21;1-16-13-23(29-26-28-15-22(27)25(31-26)30-24-14-18(3)32-33-24)17(2)12-21(16)19-4-8-34(9-5-19)20-6-10-37(35,36)11-7-20;1-15-9-18(11-23-28-13-21(26)25(29-23)30-24-10-16(2)31-32-24)22(27)12-20(15)17-3-6-33(7-4-17)19-5-8-36(34,35)14-19/h4-5,8,11-15,21H,6-7,9-10,16H2,1-3H3,(H3,30,31,32,33,34,35);4-6,9,12-15,20H,7-8,10-11,16H2,1-3H3,(H3,30,31,32,33,34,35);12-15,19-20H,4-11H2,1-3H3,(H3,28,29,30,31,32,33);9-10,12-13,17,19H,3-8,11,14H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyJTVGPGJDVPPCFZ-UHFFFAOYSA-N
MW2083.31 g/mol
LogP21.41
Rot. Bonds26
About 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 159022139) has the molecular formula C105H126Cl4FN29O4S2 and a molecular weight of 2083.31 g/mol. Its IUPAC name is 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
Molecular Properties
| Compound Name | 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine |
|---|---|
| PubChem CID | 159022139 |
| Molecular Formula | C105H126Cl4FN29O4S2 |
| Molecular Weight | 2083.31 g/mol |
| Exact Mass | 2079.87 |
| IUPAC Name | 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine |
| SMILES | Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C5CCS(=O)(=O)C5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C5CCS(=O)(=O)CC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5ccccn5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5cccnc5)CC4)cc3C)ncc2Cl)n[nH]1 |
| InChI | InChI=1S/2C27H31ClN8.C26H34ClN7O2S.C25H30ClFN6O2S/c1-17-12-24(31-27-30-15-23(28)26(33-27)32-25-13-19(3)34-35-25)18(2)11-22(17)21-6-9-36(10-7-21)16-20-5-4-8-29-14-20;1-17-13-24(31-27-30-15-23(28)26(33-27)32-25-14-19(3)34-35-25)18(2)12-22(17)20-7-10-36(11-8-20)16-21-6-4-5-9-29-21;1-16-13-23(29-26-28-15-22(27)25(31-26)30-24-14-18(3)32-33-24)17(2)12-21(16)19-4-8-34(9-5-19)20-6-10-37(35,36)11-7-20;1-15-9-18(11-23-28-13-21(26)25(29-23)30-24-10-16(2)31-32-24)22(27)12-20(15)17-3-6-33(7-4-17)19-5-8-36(34,35)14-19/h4-5,8,11-15,21H,6-7,9-10,16H2,1-3H3,(H3,30,31,32,33,34,35);4-6,9,12-15,20H,7-8,10-11,16H2,1-3H3,(H3,30,31,32,33,34,35);12-15,19-20H,4-11H2,1-3H3,(H3,28,29,30,31,32,33);9-10,12-13,17,19H,3-8,11,14H2,1-2H3,(H2,28,29,30,31,32) |
| InChIKey | JTVGPGJDVPPCFZ-UHFFFAOYSA-N |
| XLogP | 21.41 |
| TPSA | 409.07 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 145 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2083.31 |
| LogP ≤ 5 | 21.41 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 29 |
Frequently Asked Questions
What is the IUPAC name of 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 159022139) is 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C5CCS(=O)(=O)C5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C5CCS(=O)(=O)CC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5ccccn5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5cccnc5)CC4)cc3C)ncc2Cl)n[nH]1.
What is the InChIKey of 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is JTVGPGJDVPPCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31ClN8.C26H34ClN7O2S.C25H30ClFN6O2S/c1-17-12-24(31-27-30-15-23(28)26(33-27)32-25-13-19(3)34-35-25)18(2)11-22(17)21-6-9-36(10-7-21)16-20-5-4-8-29-14-20;1-17-13-24(31-27-30-15-23(28)26(33-27)32-25-14-19(3)34-35-25)18(2)12-22(17)20-7-10-36(11-8-20)16-21-6-4-5-9-29-21;1-16-13-23(29-26-28-15-22(27)25(31-26)30-24-14-18(3)32-33-24)17(2)12-21(16)19-4-8-34(9-5-19)20-6-10-37(35,36)11-7-20;1-15-9-18(11-23-28-13-21(26)25(29-23)30-24-10-16(2)31-32-24)22(27)12-20(15)17-3-6-33(7-4-17)19-5-8-36(34,35)14-19/h4-5,8,11-15,21H,6-7,9-10,16H2,1-3H3,(H3,30,31,32,33,34,35);4-6,9,12-15,20H,7-8,10-11,16H2,1-3H3,(H3,30,31,32,33,34,35);12-15,19-20H,4-11H2,1-3H3,(H3,28,29,30,31,32,33);9-10,12-13,17,19H,3-8,11,14H2,1-2H3,(H2,28,29,30,31,32).
What are the key properties of 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 2083.31 g/mol, XLogP of 21.41, 26 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[[4-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-2-fluoro-5-methylphenyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 159022139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159022139 — identifiers, structure, computed properties (public domain)
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