1-(3-fluoro-3-methylcyclobutyl)-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

C24H26F2N6O2S — CID 158361215

About 1-(3-fluoro-3-methylcyclobutyl)-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-(3-fluoro-3-methylcyclobutyl)-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 158361215) has the molecular formula C24H26F2N6O2S and a molecular weight of 500.58 g/mol. Its IUPAC name is 1-(3-fluoro-3-methylcyclobutyl)-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-(3-fluoro-3-methylcyclobutyl)-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: 158361215
• Molecular Formula: C24H26F2N6O2S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.18
• IUPAC Name: 1-(3-fluoro-3-methylcyclobutyl)-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)C4CC(C)(F)C4)C3)c2s1
• InChI: InChI=1S/C24H26F2N6O2S/c1-12(15-5-17(25)9-27-8-15)28-23-30-19(20-21(31-23)29-13(2)35-20)22(34)32-10-14(11-32)4-18(33)16-6-24(3,26)7-16/h5,8-9,12,14,16H,4,6-7,10-11H2,1-3H3,(H,28,30,31)/t12-,16?,24?/m0/s1
• InChIKey: RYBZZDGCSNROLG-HCCCIMGNSA-N
• XLogP: 4.27
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-3-methylcyclobutyl)-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-(3-fluoro-3-methylcyclobutyl)-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 158361215) is 1-(3-fluoro-3-methylcyclobutyl)-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-(3-fluoro-3-methylcyclobutyl)-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-(3-fluoro-3-methylcyclobutyl)-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)C4CC(C)(F)C4)C3)c2s1.

What is the InChIKey of 1-(3-fluoro-3-methylcyclobutyl)-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 RYBZZDGCSNROLG-HCCCIMGNSA-N. The full InChI is InChI=1S/C24H26F2N6O2S/c1-12(15-5-17(25)9-27-8-15)28-23-30-19(20-21(31-23)29-13(2)35-20)22(34)32-10-14(11-32)4-18(33)16-6-24(3,26)7-16/h5,8-9,12,14,16H,4,6-7,10-11H2,1-3H3,(H,28,30,31)/t12-,16?,24?/m0/s1.

What are the key properties of 1-(3-fluoro-3-methylcyclobutyl)-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-(3-fluoro-3-methylcyclobutyl)-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 500.58 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluoro-3-methylcyclobutyl)-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 158361215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).