1-cyclobutyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone

C23H25FN6O2S — CID 161167622

About 1-cyclobutyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone

1-cyclobutyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone (PubChem CID 161167622) has the molecular formula C23H25FN6O2S and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-cyclobutyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-cyclobutyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
• PubChem CID: 161167622
• Molecular Formula: C23H25FN6O2S
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.17
• IUPAC Name: 1-cyclobutyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
• SMILES: Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4CCC4)C3)c2s1
• InChI: InChI=1S/C23H25FN6O2S/c1-12(16-7-17(24)9-25-8-16)26-23-28-19(20-21(29-23)27-13(2)33-20)22(32)30-10-14(11-30)6-18(31)15-4-3-5-15/h7-9,12,14-15H,3-6,10-11H2,1-2H3,(H,26,28,29)/t12-/m0/s1
• InChIKey: YSTZLTGFCAITAR-LBPRGKRZSA-N
• XLogP: 3.93
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-cyclobutyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone (CID 161167622) is 1-cyclobutyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone.

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

The canonical SMILES for 1-cyclobutyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone is Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4CCC4)C3)c2s1.

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

The InChIKey is YSTZLTGFCAITAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H25FN6O2S/c1-12(16-7-17(24)9-25-8-16)26-23-28-19(20-21(29-23)27-13(2)33-20)22(32)30-10-14(11-30)6-18(31)15-4-3-5-15/h7-9,12,14-15H,3-6,10-11H2,1-2H3,(H,26,28,29)/t12-/m0/s1.

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

1-cyclobutyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone has a molecular weight of 468.56 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 161167622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).