Tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
C36H43N5O4 — CID 159655781
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc2c(CC[C@H](O)C3CC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C36H43N5O4/c1-23-12-16-27-24(15-17-31(42)25-13-14-25)8-5-10-28(27)32(23)44-33-29(11-6-19-37-33)30-18-20-38-34(40-30)39-26-9-7-21-41(22-26)35(43)45-36(2,3)4/h5-6,8,10-12,16,18-20,25-26,31,42H,7,9,13-15,17,21-22H2,1-4H3,(H,38,39,40)/t26-,31-/m0/s1
InChIKeyAFONAQMADKTIFL-HVNZXBJASA-N
MW609.77 g/mol
LogP7.31
Rot. Bonds9
About Tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
Tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 159655781) has the molecular formula C36H43N5O4 and a molecular weight of 609.77 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate |
|---|---|
| PubChem CID | 159655781 |
| Molecular Formula | C36H43N5O4 |
| Molecular Weight | 609.77 g/mol |
| Exact Mass | 609.33 |
| IUPAC Name | tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate |
| SMILES | Cc1ccc2c(CC[C@H](O)C3CC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1 |
| InChI | InChI=1S/C36H43N5O4/c1-23-12-16-27-24(15-17-31(42)25-13-14-25)8-5-10-28(27)32(23)44-33-29(11-6-19-37-33)30-18-20-38-34(40-30)39-26-9-7-21-41(22-26)35(43)45-36(2,3)4/h5-6,8,10-12,16,18-20,25-26,31,42H,7,9,13-15,17,21-22H2,1-4H3,(H,38,39,40)/t26-,31-/m0/s1 |
| InChIKey | AFONAQMADKTIFL-HVNZXBJASA-N |
| XLogP | 7.31 |
| TPSA | 109.70 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 609.77 |
| LogP ≤ 5 | 7.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of Tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 159655781) is tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(CC[C@H](O)C3CC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of Tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is AFONAQMADKTIFL-HVNZXBJASA-N. The full InChI is InChI=1S/C36H43N5O4/c1-23-12-16-27-24(15-17-31(42)25-13-14-25)8-5-10-28(27)32(23)44-33-29(11-6-19-37-33)30-18-20-38-34(40-30)39-26-9-7-21-41(22-26)35(43)45-36(2,3)4/h5-6,8,10-12,16,18-20,25-26,31,42H,7,9,13-15,17,21-22H2,1-4H3,(H,38,39,40)/t26-,31-/m0/s1.
What are the key properties of Tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
Tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 609.77 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 159655781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159655781 — identifiers, structure, computed properties (public domain)
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