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

C23H27FN6O2S — CID 148928901

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

1-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3,3-dimethylbutan-2-one (PubChem CID 148928901) has the molecular formula C23H27FN6O2S and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

• Compound Name: 1-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3,3-dimethylbutan-2-one
• PubChem CID: 148928901
• Molecular Formula: C23H27FN6O2S
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.19
• IUPAC Name: 1-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3,3-dimethylbutan-2-one
• SMILES: Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C(C)(C)C)C3)c2s1
• InChI: InChI=1S/C23H27FN6O2S/c1-12(15-7-16(24)9-25-8-15)26-22-28-18(19-20(29-22)27-13(2)33-19)21(32)30-10-14(11-30)6-17(31)23(3,4)5/h7-9,12,14H,6,10-11H2,1-5H3,(H,26,28,29)/t12-/m0/s1
• InChIKey: PLNVSYBTPKGPSN-LBPRGKRZSA-N
• XLogP: 4.18
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3,3-dimethylbutan-2-one (CID 148928901) is 1-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3,3-dimethylbutan-2-one.

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

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

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

The InChIKey is PLNVSYBTPKGPSN-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H27FN6O2S/c1-12(15-7-16(24)9-25-8-15)26-22-28-18(19-20(29-22)27-13(2)33-19)21(32)30-10-14(11-30)6-17(31)23(3,4)5/h7-9,12,14H,6,10-11H2,1-5H3,(H,26,28,29)/t12-/m0/s1.

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

1-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3,3-dimethylbutan-2-one has a molecular weight of 470.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 148928901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).