N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
C36H41ClN10O4S — CID 168902054
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCC(=O)Nc3cccc(N4CCC(=O)NC4=O)c3)CC2)n1
InChIInChI=1S/C36H41ClN10O4S/c1-23-8-6-11-27(37)33(23)44-34(50)28-22-38-35(52-28)42-29-21-30(40-24(2)39-29)46-18-16-45(17-19-46)14-5-3-4-12-31(48)41-25-9-7-10-26(20-25)47-15-13-32(49)43-36(47)51/h6-11,20-22H,3-5,12-19H2,1-2H3,(H,41,48)(H,44,50)(H,43,49,51)(H,38,39,40,42)
InChIKeyCUIVLLREGOKUQA-UHFFFAOYSA-N
MW745.31 g/mol
LogP5.97
Rot. Bonds13
About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 168902054) has the molecular formula C36H41ClN10O4S and a molecular weight of 745.31 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
Molecular Properties
| Compound Name | N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide |
|---|---|
| PubChem CID | 168902054 |
| Molecular Formula | C36H41ClN10O4S |
| Molecular Weight | 745.31 g/mol |
| Exact Mass | 744.27 |
| IUPAC Name | N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide |
| SMILES | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCC(=O)Nc3cccc(N4CCC(=O)NC4=O)c3)CC2)n1 |
| InChI | InChI=1S/C36H41ClN10O4S/c1-23-8-6-11-27(37)33(23)44-34(50)28-22-38-35(52-28)42-29-21-30(40-24(2)39-29)46-18-16-45(17-19-46)14-5-3-4-12-31(48)41-25-9-7-10-26(20-25)47-15-13-32(49)43-36(47)51/h6-11,20-22H,3-5,12-19H2,1-2H3,(H,41,48)(H,44,50)(H,43,49,51)(H,38,39,40,42) |
| InChIKey | CUIVLLREGOKUQA-UHFFFAOYSA-N |
| XLogP | 5.97 |
| TPSA | 164.79 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 52 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 745.31 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 168902054) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCC(=O)Nc3cccc(N4CCC(=O)NC4=O)c3)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is CUIVLLREGOKUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN10O4S/c1-23-8-6-11-27(37)33(23)44-34(50)28-22-38-35(52-28)42-29-21-30(40-24(2)39-29)46-18-16-45(17-19-46)14-5-3-4-12-31(48)41-25-9-7-10-26(20-25)47-15-13-32(49)43-36(47)51/h6-11,20-22H,3-5,12-19H2,1-2H3,(H,41,48)(H,44,50)(H,43,49,51)(H,38,39,40,42).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 745.31 g/mol, XLogP of 5.97, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168902054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 168902054 — identifiers, structure, computed properties (public domain)
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