[1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate
C49H57Cl2N13O9S2 — CID 123220921
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate
SMILESCc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OCc2c(Cl)ccc(NS(C)(=O)=O)c2C(=O)N2CCCCC2c2cc3nc(N4CC(OC(=O)CN)C4)c(C)cn3n2)C1
InChIInChI=1S/C49H57Cl2N13O9S2/c1-28-21-63-42(18-38(55-63)40-9-5-7-15-61(40)48(66)33-17-30(50)11-13-36(33)57-74(3,68)69)53-46(28)59-23-31(24-59)72-27-34-35(51)12-14-37(58-75(4,70)71)45(34)49(67)62-16-8-6-10-41(62)39-19-43-54-47(29(2)22-64(43)56-39)60-25-32(26-60)73-44(65)20-52/h11-14,17-19,21-22,31-32,40-41,57-58H,5-10,15-16,20,23-27,52H2,1-4H3
InChIKeyKDWGNGMNWAPOEM-UHFFFAOYSA-N
MW1107.12 g/mol
LogP5.27
Rot. Bonds15
About [1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate
[1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate (PubChem CID 123220921) has the molecular formula C49H57Cl2N13O9S2 and a molecular weight of 1107.12 g/mol. Its IUPAC name is [1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate.
Molecular Properties
| Compound Name | [1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate |
|---|---|
| PubChem CID | 123220921 |
| Molecular Formula | C49H57Cl2N13O9S2 |
| Molecular Weight | 1107.12 g/mol |
| Exact Mass | 1105.32 |
| IUPAC Name | [1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate |
| SMILES | Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OCc2c(Cl)ccc(NS(C)(=O)=O)c2C(=O)N2CCCCC2c2cc3nc(N4CC(OC(=O)CN)C4)c(C)cn3n2)C1 |
| InChI | InChI=1S/C49H57Cl2N13O9S2/c1-28-21-63-42(18-38(55-63)40-9-5-7-15-61(40)48(66)33-17-30(50)11-13-36(33)57-74(3,68)69)53-46(28)59-23-31(24-59)72-27-34-35(51)12-14-37(58-75(4,70)71)45(34)49(67)62-16-8-6-10-41(62)39-19-43-54-47(29(2)22-64(43)56-39)60-25-32(26-60)73-44(65)20-52/h11-14,17-19,21-22,31-32,40-41,57-58H,5-10,15-16,20,23-27,52H2,1-4H3 |
| InChIKey | KDWGNGMNWAPOEM-UHFFFAOYSA-N |
| XLogP | 5.27 |
| TPSA | 261.37 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 75 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1107.12 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of [1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate?
The IUPAC name of [1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate (CID 123220921) is [1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate.
What is the SMILES notation for [1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate?
The canonical SMILES for [1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OCc2c(Cl)ccc(NS(C)(=O)=O)c2C(=O)N2CCCCC2c2cc3nc(N4CC(OC(=O)CN)C4)c(C)cn3n2)C1.
What is the InChIKey of [1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate?
The InChIKey is KDWGNGMNWAPOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57Cl2N13O9S2/c1-28-21-63-42(18-38(55-63)40-9-5-7-15-61(40)48(66)33-17-30(50)11-13-36(33)57-74(3,68)69)53-46(28)59-23-31(24-59)72-27-34-35(51)12-14-37(58-75(4,70)71)45(34)49(67)62-16-8-6-10-41(62)39-19-43-54-47(29(2)22-64(43)56-39)60-25-32(26-60)73-44(65)20-52/h11-14,17-19,21-22,31-32,40-41,57-58H,5-10,15-16,20,23-27,52H2,1-4H3.
What are the key properties of [1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate?
[1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate has a molecular weight of 1107.12 g/mol, XLogP of 5.27, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[1-[3-chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate is sourced from PubChem (CID 123220921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 123220921 — identifiers, structure, computed properties (public domain)
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