[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-2-ethylpyrazolo[4,3-b]pyridin-5-yl]pyrimidin-2-yl]azetidin-3-yl] acetate

C29H26FN9O2S — CID 166933832

About [1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-2-ethylpyrazolo[4,3-b]pyridin-5-yl]pyrimidin-2-yl]azetidin-3-yl] acetate

[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-2-ethylpyrazolo[4,3-b]pyridin-5-yl]pyrimidin-2-yl]azetidin-3-yl] acetate (PubChem CID 166933832) has the molecular formula C29H26FN9O2S and a molecular weight of 583.65 g/mol. Its IUPAC name is [1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-2-ethylpyrazolo[4,3-b]pyridin-5-yl]pyrimidin-2-yl]azetidin-3-yl] acetate.

Molecular Properties

• Compound Name: [1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-2-ethylpyrazolo[4,3-b]pyridin-5-yl]pyrimidin-2-yl]azetidin-3-yl] acetate
• PubChem CID: 166933832
• Molecular Formula: C29H26FN9O2S
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.19
• IUPAC Name: [1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-2-ethylpyrazolo[4,3-b]pyridin-5-yl]pyrimidin-2-yl]azetidin-3-yl] acetate
• SMILES: CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(-c3cnc(N4CC(OC(C)=O)C4)nc3)ccc2nn1CC
• InChI: InChI=1S/C29H26FN9O2S/c1-4-38(29-35-25(24(12-31)42-29)18-6-8-20(30)9-7-18)27-26-23(36-39(27)5-2)11-10-22(34-26)19-13-32-28(33-14-19)37-15-21(16-37)41-17(3)40/h6-11,13-14,21H,4-5,15-16H2,1-3H3
• InChIKey: ZUAXRNFDBHRSHH-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 125.95 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-2-ethylpyrazolo[4,3-b]pyridin-5-yl]pyrimidin-2-yl]azetidin-3-yl] acetate?

The IUPAC name of [1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-2-ethylpyrazolo[4,3-b]pyridin-5-yl]pyrimidin-2-yl]azetidin-3-yl] acetate (CID 166933832) is [1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-2-ethylpyrazolo[4,3-b]pyridin-5-yl]pyrimidin-2-yl]azetidin-3-yl] acetate.

What is the SMILES notation for [1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-2-ethylpyrazolo[4,3-b]pyridin-5-yl]pyrimidin-2-yl]azetidin-3-yl] acetate?

The canonical SMILES for [1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-2-ethylpyrazolo[4,3-b]pyridin-5-yl]pyrimidin-2-yl]azetidin-3-yl] acetate is CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(-c3cnc(N4CC(OC(C)=O)C4)nc3)ccc2nn1CC.

What is the InChIKey of [1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-2-ethylpyrazolo[4,3-b]pyridin-5-yl]pyrimidin-2-yl]azetidin-3-yl] acetate?

The InChIKey is ZUAXRNFDBHRSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN9O2S/c1-4-38(29-35-25(24(12-31)42-29)18-6-8-20(30)9-7-18)27-26-23(36-39(27)5-2)11-10-22(34-26)19-13-32-28(33-14-19)37-15-21(16-37)41-17(3)40/h6-11,13-14,21H,4-5,15-16H2,1-3H3.

What are the key properties of [1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-2-ethylpyrazolo[4,3-b]pyridin-5-yl]pyrimidin-2-yl]azetidin-3-yl] acetate?

[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-2-ethylpyrazolo[4,3-b]pyridin-5-yl]pyrimidin-2-yl]azetidin-3-yl] acetate has a molecular weight of 583.65 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-2-ethylpyrazolo[4,3-b]pyridin-5-yl]pyrimidin-2-yl]azetidin-3-yl] acetate is sourced from PubChem (CID 166933832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).