4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide

C20H22FN5O2S — CID 70686553

About 4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide

4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide (PubChem CID 70686553) has the molecular formula C20H22FN5O2S and a molecular weight of 414.50 g/mol. Its IUPAC name is 4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide.

Molecular Properties

• Compound Name: 4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide
• PubChem CID: 70686553
• Molecular Formula: C20H22FN5O2S
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.15
• IUPAC Name: 4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide
• SMILES: CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(OCC[18F])cc3)n2)ncn1
• InChI: InChI=1S/C20H22FN5O2S/c1-13(2)24-18-10-16(22-12-23-18)17-11-29-20(25-17)26(3)19(27)14-4-6-15(7-5-14)28-9-8-21/h4-7,10-13H,8-9H2,1-3H3,(H,22,23,24)/i21-1
• InChIKey: ONJVXOJTVDZPDY-GJQNQZCXSA-N
• XLogP: 4.05
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide?

The IUPAC name of 4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide (CID 70686553) is 4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide.

What is the SMILES notation for 4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide?

The canonical SMILES for 4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide is CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(OCC[18F])cc3)n2)ncn1.

What is the InChIKey of 4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide?

The InChIKey is ONJVXOJTVDZPDY-GJQNQZCXSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-13(2)24-18-10-16(22-12-23-18)17-11-29-20(25-17)26(3)19(27)14-4-6-15(7-5-14)28-9-8-21/h4-7,10-13H,8-9H2,1-3H3,(H,22,23,24)/i21-1.

What are the key properties of 4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide?

4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide has a molecular weight of 414.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide is sourced from PubChem (CID 70686553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).