Tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride
C42H50ClF2N13O4S2 — CID 159464739
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride
SMILESCCC1CN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(N(C)C(=O)OC(C)(C)C)C3)c2s1.Cl
InChIInChI=1S/C23H28FN7O3S.C19H21FN6OS.ClH/c1-12(14-7-15(24)9-25-8-14)26-21-28-17(18-19(29-21)27-13(2)35-18)20(32)31-10-16(11-31)30(6)22(33)34-23(3,4)5;1-4-12-8-26(9-12)18(27)15-16-17(23-11(3)28-16)25-19(24-15)22-10(2)13-5-14(20)7-21-6-13;/h7-9,12,16H,10-11H2,1-6H3,(H,26,28,29);5-7,10,12H,4,8-9H2,1-3H3,(H,22,24,25);1H/t12-;10-;/m00./s1
InChIKeyWHTBYTBTSYYVFO-BBLGEKMZSA-N
MW938.53 g/mol
LogP7.80
Rot. Bonds10
About Tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride
Tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride (PubChem CID 159464739) has the molecular formula C42H50ClF2N13O4S2 and a molecular weight of 938.53 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride.
Molecular Properties
| Compound Name | Tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride |
|---|---|
| PubChem CID | 159464739 |
| Molecular Formula | C42H50ClF2N13O4S2 |
| Molecular Weight | 938.53 g/mol |
| Exact Mass | 937.32 |
| IUPAC Name | tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride |
| SMILES | CCC1CN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(N(C)C(=O)OC(C)(C)C)C3)c2s1.Cl |
| InChI | InChI=1S/C23H28FN7O3S.C19H21FN6OS.ClH/c1-12(14-7-15(24)9-25-8-14)26-21-28-17(18-19(29-21)27-13(2)35-18)20(32)31-10-16(11-31)30(6)22(33)34-23(3,4)5;1-4-12-8-26(9-12)18(27)15-16-17(23-11(3)28-16)25-19(24-15)22-10(2)13-5-14(20)7-21-6-13;/h7-9,12,16H,10-11H2,1-6H3,(H,26,28,29);5-7,10,12H,4,8-9H2,1-3H3,(H,22,24,25);1H/t12-;10-;/m00./s1 |
| InChIKey | WHTBYTBTSYYVFO-BBLGEKMZSA-N |
| XLogP | 7.80 |
| TPSA | 197.34 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 64 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 938.53 |
| LogP ≤ 5 | 7.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride?
The IUPAC name of Tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride (CID 159464739) is tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride.
What is the SMILES notation for Tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride?
The canonical SMILES for Tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride is CCC1CN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(N(C)C(=O)OC(C)(C)C)C3)c2s1.Cl.
What is the InChIKey of Tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride?
The InChIKey is WHTBYTBTSYYVFO-BBLGEKMZSA-N. The full InChI is InChI=1S/C23H28FN7O3S.C19H21FN6OS.ClH/c1-12(14-7-15(24)9-25-8-14)26-21-28-17(18-19(29-21)27-13(2)35-18)20(32)31-10-16(11-31)30(6)22(33)34-23(3,4)5;1-4-12-8-26(9-12)18(27)15-16-17(23-11(3)28-16)25-19(24-15)22-10(2)13-5-14(20)7-21-6-13;/h7-9,12,16H,10-11H2,1-6H3,(H,26,28,29);5-7,10,12H,4,8-9H2,1-3H3,(H,22,24,25);1H/t12-;10-;/m00./s1.
What are the key properties of Tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride?
Tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride has a molecular weight of 938.53 g/mol, XLogP of 7.80, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride is sourced from PubChem (CID 159464739), 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 159464739 — 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.