4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
C52H50ClN7O6 — CID 159594378
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2
InChIInChI=1S/C26H24ClN3O3.C26H26N4O3/c2*27-24-23-22(18-6-8-21(9-7-18)33-20-4-2-1-3-5-20)16-30(25(23)29-17-28-24)19-10-12-26(13-11-19)31-14-15-32-26/h1-9,16-17,19H,10-15H2;1-9,16-17,19H,10-15H2,(H2,27,28,29)
InChIKeyMKQKWQKOQKXVPJ-UHFFFAOYSA-N
MW904.47 g/mol
LogP11.73
Rot. Bonds8
About 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 159594378) has the molecular formula C52H50ClN7O6 and a molecular weight of 904.47 g/mol. Its IUPAC name is 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine |
|---|---|
| PubChem CID | 159594378 |
| Molecular Formula | C52H50ClN7O6 |
| Molecular Weight | 904.47 g/mol |
| Exact Mass | 903.35 |
| IUPAC Name | 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine |
| SMILES | Clc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2 |
| InChI | InChI=1S/C26H24ClN3O3.C26H26N4O3/c2*27-24-23-22(18-6-8-21(9-7-18)33-20-4-2-1-3-5-20)16-30(25(23)29-17-28-24)19-10-12-26(13-11-19)31-14-15-32-26/h1-9,16-17,19H,10-15H2;1-9,16-17,19H,10-15H2,(H2,27,28,29) |
| InChIKey | MKQKWQKOQKXVPJ-UHFFFAOYSA-N |
| XLogP | 11.73 |
| TPSA | 142.82 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 66 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 904.47 |
| LogP ≤ 5 | 11.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 159594378) is 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is Clc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2.
What is the InChIKey of 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MKQKWQKOQKXVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3.C26H26N4O3/c2*27-24-23-22(18-6-8-21(9-7-18)33-20-4-2-1-3-5-20)16-30(25(23)29-17-28-24)19-10-12-26(13-11-19)31-14-15-32-26/h1-9,16-17,19H,10-15H2;1-9,16-17,19H,10-15H2,(H2,27,28,29).
What are the key properties of 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 904.47 g/mol, XLogP of 11.73, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159594378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159594378 — identifiers, structure, computed properties (public domain)
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