2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone

C26H25FN6O3S — CID 158361219

About 2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone

2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone (PubChem CID 158361219) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone
• PubChem CID: 158361219
• Molecular Formula: C26H25FN6O3S
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.17
• IUPAC Name: 2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone
• SMILES: COc1cccc(C(=O)CC2CN(C(=O)c3nc(NC(C)c4cncc(F)c4)nc4nc(C)sc34)C2)c1
• InChI: InChI=1S/C26H25FN6O3S/c1-14(18-8-19(27)11-28-10-18)29-26-31-22(23-24(32-26)30-15(2)37-23)25(35)33-12-16(13-33)7-21(34)17-5-4-6-20(9-17)36-3/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H,29,31,32)
• InChIKey: KGNXHMHACZOOHG-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone?

The IUPAC name of 2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone (CID 158361219) is 2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone.

What is the SMILES notation for 2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone?

The canonical SMILES for 2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone is COc1cccc(C(=O)CC2CN(C(=O)c3nc(NC(C)c4cncc(F)c4)nc4nc(C)sc34)C2)c1.

What is the InChIKey of 2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone?

The InChIKey is KGNXHMHACZOOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c1-14(18-8-19(27)11-28-10-18)29-26-31-22(23-24(32-26)30-15(2)37-23)25(35)33-12-16(13-33)7-21(34)17-5-4-6-20(9-17)36-3/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H,29,31,32).

What are the key properties of 2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone?

2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone has a molecular weight of 520.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 158361219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).