3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate
C56H69F8N15O8 — CID 159703725
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(O)C3)n2)n1.FCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(F)C3)n2)n1.OCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(O)C3)n2)n1
InChIInChI=1S/C20H25F2N5O4.C18H21F4N5O.C18H23F2N5O3/c1-2-30-18(29)15-5-8-27(26-15)19-24-16(23-12-3-6-20(21,22)7-4-12)11-17(25-19)31-14-9-13(28)10-14;19-10-13-3-6-27(26-13)17-24-15(23-12-1-4-18(21,22)5-2-12)9-16(25-17)28-14-7-11(20)8-14;19-18(20)4-1-11(2-5-18)21-15-9-16(28-14-7-13(27)8-14)23-17(22-15)25-6-3-12(10-26)24-25/h5,8,11-14,28H,2-4,6-7,9-10H2,1H3,(H,23,24,25);3,6,9,11-12,14H,1-2,4-5,7-8,10H2,(H,23,24,25);3,6,9,11,13-14,26-27H,1-2,4-5,7-8,10H2,(H,21,22,23)
InChIKeyMXYGCXXMQINFCD-UHFFFAOYSA-N
MW1232.25 g/mol
LogP8.78
Rot. Bonds19
About 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate
3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate (PubChem CID 159703725) has the molecular formula C56H69F8N15O8 and a molecular weight of 1232.25 g/mol. Its IUPAC name is 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate.
Molecular Properties
| Compound Name | 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate |
|---|---|
| PubChem CID | 159703725 |
| Molecular Formula | C56H69F8N15O8 |
| Molecular Weight | 1232.25 g/mol |
| Exact Mass | 1231.53 |
| IUPAC Name | 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate |
| SMILES | CCOC(=O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(O)C3)n2)n1.FCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(F)C3)n2)n1.OCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(O)C3)n2)n1 |
| InChI | InChI=1S/C20H25F2N5O4.C18H21F4N5O.C18H23F2N5O3/c1-2-30-18(29)15-5-8-27(26-15)19-24-16(23-12-3-6-20(21,22)7-4-12)11-17(25-19)31-14-9-13(28)10-14;19-10-13-3-6-27(26-13)17-24-15(23-12-1-4-18(21,22)5-2-12)9-16(25-17)28-14-7-11(20)8-14;19-18(20)4-1-11(2-5-18)21-15-9-16(28-14-7-13(27)8-14)23-17(22-15)25-6-3-12(10-26)24-25/h5,8,11-14,28H,2-4,6-7,9-10H2,1H3,(H,23,24,25);3,6,9,11-12,14H,1-2,4-5,7-8,10H2,(H,23,24,25);3,6,9,11,13-14,26-27H,1-2,4-5,7-8,10H2,(H,21,22,23) |
| InChIKey | MXYGCXXMQINFCD-UHFFFAOYSA-N |
| XLogP | 8.78 |
| TPSA | 281.57 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 87 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1232.25 |
| LogP ≤ 5 | 8.78 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate?
The IUPAC name of 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate (CID 159703725) is 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate.
What is the SMILES notation for 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate?
The canonical SMILES for 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(O)C3)n2)n1.FCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(F)C3)n2)n1.OCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(O)C3)n2)n1.
What is the InChIKey of 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate?
The InChIKey is MXYGCXXMQINFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O4.C18H21F4N5O.C18H23F2N5O3/c1-2-30-18(29)15-5-8-27(26-15)19-24-16(23-12-3-6-20(21,22)7-4-12)11-17(25-19)31-14-9-13(28)10-14;19-10-13-3-6-27(26-13)17-24-15(23-12-1-4-18(21,22)5-2-12)9-16(25-17)28-14-7-11(20)8-14;19-18(20)4-1-11(2-5-18)21-15-9-16(28-14-7-13(27)8-14)23-17(22-15)25-6-3-12(10-26)24-25/h5,8,11-14,28H,2-4,6-7,9-10H2,1H3,(H,23,24,25);3,6,9,11-12,14H,1-2,4-5,7-8,10H2,(H,23,24,25);3,6,9,11,13-14,26-27H,1-2,4-5,7-8,10H2,(H,21,22,23).
What are the key properties of 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate?
3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate has a molecular weight of 1232.25 g/mol, XLogP of 8.78, 19 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 159703725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159703725 — identifiers, structure, computed properties (public domain)
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