[2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
C95H106FN25O9S5 — CID 158671991
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
SMILESCC(Nc1nc(C(=O)N2CCCC2)c2sc(N)nc2n1)c1ccccc1.Cc1nc2nc(NC(C)c3cccc(F)c3)nc(C(=O)CCC3CCOC3)c2s1.Cc1nc2nc(NC(C)c3ccccc3)nc(C(=O)CCC(C)O)c2s1.Cc1nc2nc(NC(C)c3ccccc3)nc(C(=O)N3CCC(O)C3)c2s1.Cc1nc2nc(NC(C)c3ccccn3)nc(C(=O)N3CCC(O)C3)c2s1
InChIInChI=1S/C21H23FN4O2S.C19H21N5O2S.C19H22N4O2S.C18H20N6O2S.C18H20N6OS/c1-12(15-4-3-5-16(22)10-15)23-21-25-18(19-20(26-21)24-13(2)29-19)17(27)7-6-14-8-9-28-11-14;1-11(13-6-4-3-5-7-13)20-19-22-15(16-17(23-19)21-12(2)27-16)18(26)24-9-8-14(25)10-24;1-11(24)9-10-15(25)16-17-18(21-13(3)26-17)23-19(22-16)20-12(2)14-7-5-4-6-8-14;1-10(13-5-3-4-7-19-13)20-18-22-14(15-16(23-18)21-11(2)27-15)17(26)24-8-6-12(25)9-24;1-11(12-7-3-2-4-8-12)20-18-21-13(16(25)24-9-5-6-10-24)14-15(23-18)22-17(19)26-14/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,23,25,26);3-7,11,14,25H,8-10H2,1-2H3,(H,20,22,23);4-8,11-12,24H,9-10H2,1-3H3,(H,20,22,23);3-5,7,10,12,25H,6,8-9H2,1-2H3,(H,20,22,23);2-4,7-8,11H,5-6,9-10H2,1H3,(H3,19,20,21,22,23)
InChIKeyIEBGPLFFQFSBIU-UHFFFAOYSA-N
MW1921.39 g/mol
LogP16.64
Rot. Bonds26
About [2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
[2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone (PubChem CID 158671991) has the molecular formula C95H106FN25O9S5 and a molecular weight of 1921.39 g/mol. Its IUPAC name is [2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone.
Molecular Properties
| Compound Name | [2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone |
|---|---|
| PubChem CID | 158671991 |
| Molecular Formula | C95H106FN25O9S5 |
| Molecular Weight | 1921.39 g/mol |
| Exact Mass | 1919.72 |
| IUPAC Name | [2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone |
| SMILES | CC(Nc1nc(C(=O)N2CCCC2)c2sc(N)nc2n1)c1ccccc1.Cc1nc2nc(NC(C)c3cccc(F)c3)nc(C(=O)CCC3CCOC3)c2s1.Cc1nc2nc(NC(C)c3ccccc3)nc(C(=O)CCC(C)O)c2s1.Cc1nc2nc(NC(C)c3ccccc3)nc(C(=O)N3CCC(O)C3)c2s1.Cc1nc2nc(NC(C)c3ccccn3)nc(C(=O)N3CCC(O)C3)c2s1 |
| InChI | InChI=1S/C21H23FN4O2S.C19H21N5O2S.C19H22N4O2S.C18H20N6O2S.C18H20N6OS/c1-12(15-4-3-5-16(22)10-15)23-21-25-18(19-20(26-21)24-13(2)29-19)17(27)7-6-14-8-9-28-11-14;1-11(13-6-4-3-5-7-13)20-19-22-15(16-17(23-19)21-12(2)27-16)18(26)24-9-8-14(25)10-24;1-11(24)9-10-15(25)16-17-18(21-13(3)26-17)23-19(22-16)20-12(2)14-7-5-4-6-8-14;1-10(13-5-3-4-7-19-13)20-18-22-14(15-16(23-18)21-11(2)27-15)17(26)24-8-6-12(25)9-24;1-11(12-7-3-2-4-8-12)20-18-21-13(16(25)24-9-5-6-10-24)14-15(23-18)22-17(19)26-14/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,23,25,26);3-7,11,14,25H,8-10H2,1-2H3,(H,20,22,23);4-8,11-12,24H,9-10H2,1-3H3,(H,20,22,23);3-5,7,10,12,25H,6,8-9H2,1-2H3,(H,20,22,23);2-4,7-8,11H,5-6,9-10H2,1H3,(H3,19,20,21,22,23) |
| InChIKey | IEBGPLFFQFSBIU-UHFFFAOYSA-N |
| XLogP | 16.64 |
| TPSA | 457.40 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 135 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1921.39 |
| LogP ≤ 5 | 16.64 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 36 |
Frequently Asked Questions
What is the IUPAC name of [2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
The IUPAC name of [2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone (CID 158671991) is [2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone is CC(Nc1nc(C(=O)N2CCCC2)c2sc(N)nc2n1)c1ccccc1.Cc1nc2nc(NC(C)c3cccc(F)c3)nc(C(=O)CCC3CCOC3)c2s1.Cc1nc2nc(NC(C)c3ccccc3)nc(C(=O)CCC(C)O)c2s1.Cc1nc2nc(NC(C)c3ccccc3)nc(C(=O)N3CCC(O)C3)c2s1.Cc1nc2nc(NC(C)c3ccccn3)nc(C(=O)N3CCC(O)C3)c2s1.
What is the InChIKey of [2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
The InChIKey is IEBGPLFFQFSBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S.C19H21N5O2S.C19H22N4O2S.C18H20N6O2S.C18H20N6OS/c1-12(15-4-3-5-16(22)10-15)23-21-25-18(19-20(26-21)24-13(2)29-19)17(27)7-6-14-8-9-28-11-14;1-11(13-6-4-3-5-7-13)20-19-22-15(16-17(23-19)21-12(2)27-16)18(26)24-9-8-14(25)10-24;1-11(24)9-10-15(25)16-17-18(21-13(3)26-17)23-19(22-16)20-12(2)14-7-5-4-6-8-14;1-10(13-5-3-4-7-19-13)20-18-22-14(15-16(23-18)21-11(2)27-15)17(26)24-8-6-12(25)9-24;1-11(12-7-3-2-4-8-12)20-18-21-13(16(25)24-9-5-6-10-24)14-15(23-18)22-17(19)26-14/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,23,25,26);3-7,11,14,25H,8-10H2,1-2H3,(H,20,22,23);4-8,11-12,24H,9-10H2,1-3H3,(H,20,22,23);3-5,7,10,12,25H,6,8-9H2,1-2H3,(H,20,22,23);2-4,7-8,11H,5-6,9-10H2,1H3,(H3,19,20,21,22,23).
What are the key properties of [2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
[2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone has a molecular weight of 1921.39 g/mol, XLogP of 16.64, 26 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-(oxolan-3-yl)propan-1-one;4-hydroxy-1-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;(3-hydroxypyrrolidin-1-yl)-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 158671991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158671991 — identifiers, structure, computed properties (public domain)
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