[2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol

C22H25FN6OS — CID 146644965

About [2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol

[2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol (PubChem CID 146644965) has the molecular formula C22H25FN6OS and a molecular weight of 440.55 g/mol. Its IUPAC name is [2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol.

Molecular Properties

• Compound Name: [2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol
• PubChem CID: 146644965
• Molecular Formula: C22H25FN6OS
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.18
• IUPAC Name: [2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol
• SMILES: OCc1cnc(Nc2cc3ncccc3c(NC3CC4CC5(CCF)CC(C3)N45)n2)s1
• InChI: InChI=1S/C22H25FN6OS/c23-4-3-22-9-14-6-13(7-15(10-22)29(14)22)26-20-17-2-1-5-24-18(17)8-19(27-20)28-21-25-11-16(12-30)31-21/h1-2,5,8,11,13-15,30H,3-4,6-7,9-10,12H2,(H2,25,26,27,28)
• InChIKey: VVEDIJSRRNFNHH-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 86.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol?

The IUPAC name of [2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol (CID 146644965) is [2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol.

What is the SMILES notation for [2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol?

The canonical SMILES for [2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol is OCc1cnc(Nc2cc3ncccc3c(NC3CC4CC5(CCF)CC(C3)N45)n2)s1.

What is the InChIKey of [2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol?

The InChIKey is VVEDIJSRRNFNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6OS/c23-4-3-22-9-14-6-13(7-15(10-22)29(14)22)26-20-17-2-1-5-24-18(17)8-19(27-20)28-21-25-11-16(12-30)31-21/h1-2,5,8,11,13-15,30H,3-4,6-7,9-10,12H2,(H2,25,26,27,28).

What are the key properties of [2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol?

[2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol has a molecular weight of 440.55 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 146644965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).