(1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol

C24H23F3N6O3S2 — CID 163683887

About (1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol

(1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol (PubChem CID 163683887) has the molecular formula C24H23F3N6O3S2 and a molecular weight of 564.62 g/mol. Its IUPAC name is (1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol.

Molecular Properties

• Compound Name: (1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol
• PubChem CID: 163683887
• Molecular Formula: C24H23F3N6O3S2
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.12
• IUPAC Name: (1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol
• SMILES: Cc1nc(N[C@@H](c2ccsc2)C(F)(F)F)nc(N[C@@H]2C[C@@H]3C(O)[C@]3(O)[C@H]2O)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C24H23F3N6O3S2/c1-9-15(21-31-16-10(2)28-5-3-14(16)38-21)20(30-13-7-12-18(34)23(12,36)19(13)35)33-22(29-9)32-17(24(25,26)27)11-4-6-37-8-11/h3-6,8,12-13,17-19,34-36H,7H2,1-2H3,(H2,29,30,32,33)/t12-,13-,17+,18?,19+,23+/m1/s1
• InChIKey: JNDFHYMOKJBFNT-GEQIRBOLSA-N
• XLogP: 3.81
• TPSA: 136.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?

The IUPAC name of (1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol (CID 163683887) is (1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol.

What is the SMILES notation for (1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?

The canonical SMILES for (1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol is Cc1nc(N[C@@H](c2ccsc2)C(F)(F)F)nc(N[C@@H]2C[C@@H]3C(O)[C@]3(O)[C@H]2O)c1-c1nc2c(C)nccc2s1.

What is the InChIKey of (1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?

The InChIKey is JNDFHYMOKJBFNT-GEQIRBOLSA-N. The full InChI is InChI=1S/C24H23F3N6O3S2/c1-9-15(21-31-16-10(2)28-5-3-14(16)38-21)20(30-13-7-12-18(34)23(12,36)19(13)35)33-22(29-9)32-17(24(25,26)27)11-4-6-37-8-11/h3-6,8,12-13,17-19,34-36H,7H2,1-2H3,(H2,29,30,32,33)/t12-,13-,17+,18?,19+,23+/m1/s1.

What are the key properties of (1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?

(1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol has a molecular weight of 564.62 g/mol, XLogP of 3.81, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol is sourced from PubChem (CID 163683887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).