Tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
C32H40N8O3S — CID 122639049
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCc1cc(-c2ccnc(Nc3cnn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C32H40N8O3S/c1-20-14-21(8-9-22(20)15-34-27(41)26-17-35-28(44-26)31(2,3)4)25-10-12-33-29(38-25)37-23-16-36-40(18-23)24-11-13-39(19-24)30(42)43-32(5,6)7/h8-10,12,14,16-18,24H,11,13,15,19H2,1-7H3,(H,34,41)(H,33,37,38)/t24-/m1/s1
InChIKeyBSIJABLPOIQNMS-XMMPIXPASA-N
MW616.79 g/mol
LogP6.26
Rot. Bonds7
About Tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
Tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 122639049) has the molecular formula C32H40N8O3S and a molecular weight of 616.79 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate |
|---|---|
| PubChem CID | 122639049 |
| Molecular Formula | C32H40N8O3S |
| Molecular Weight | 616.79 g/mol |
| Exact Mass | 616.29 |
| IUPAC Name | tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate |
| SMILES | Cc1cc(-c2ccnc(Nc3cnn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1 |
| InChI | InChI=1S/C32H40N8O3S/c1-20-14-21(8-9-22(20)15-34-27(41)26-17-35-28(44-26)31(2,3)4)25-10-12-33-29(38-25)37-23-16-36-40(18-23)24-11-13-39(19-24)30(42)43-32(5,6)7/h8-10,12,14,16-18,24H,11,13,15,19H2,1-7H3,(H,34,41)(H,33,37,38)/t24-/m1/s1 |
| InChIKey | BSIJABLPOIQNMS-XMMPIXPASA-N |
| XLogP | 6.26 |
| TPSA | 127.16 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 44 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 616.79 |
| LogP ≤ 5 | 6.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of Tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 122639049) is tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for Tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for Tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is Cc1cc(-c2ccnc(Nc3cnn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of Tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is BSIJABLPOIQNMS-XMMPIXPASA-N. The full InChI is InChI=1S/C32H40N8O3S/c1-20-14-21(8-9-22(20)15-34-27(41)26-17-35-28(44-26)31(2,3)4)25-10-12-33-29(38-25)37-23-16-36-40(18-23)24-11-13-39(19-24)30(42)43-32(5,6)7/h8-10,12,14,16-18,24H,11,13,15,19H2,1-7H3,(H,34,41)(H,33,37,38)/t24-/m1/s1.
What are the key properties of Tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
Tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 616.79 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122639049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 122639049 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.