1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone

C27H31FN6O2S — CID 157232775

About 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone

1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone (PubChem CID 157232775) has the molecular formula C27H31FN6O2S and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
• PubChem CID: 157232775
• Molecular Formula: C27H31FN6O2S
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.22
• IUPAC Name: 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
• SMILES: Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C45CCC(CC4)CC5)C3)c2s1
• InChI: InChI=1S/C27H31FN6O2S/c1-15(19-10-20(28)12-29-11-19)30-26-32-22(23-24(33-26)31-16(2)37-23)25(36)34-13-18(14-34)9-21(35)27-6-3-17(4-7-27)5-8-27/h10-12,15,17-18H,3-9,13-14H2,1-2H3,(H,30,32,33)
• InChIKey: ZFURBYPLQBXSOP-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?

The IUPAC name of 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone (CID 157232775) is 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone.

What is the SMILES notation for 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?

The canonical SMILES for 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone is Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C45CCC(CC4)CC5)C3)c2s1.

What is the InChIKey of 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?

The InChIKey is ZFURBYPLQBXSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2S/c1-15(19-10-20(28)12-29-11-19)30-26-32-22(23-24(33-26)31-16(2)37-23)25(36)34-13-18(14-34)9-21(35)27-6-3-17(4-7-27)5-8-27/h10-12,15,17-18H,3-9,13-14H2,1-2H3,(H,30,32,33).

What are the key properties of 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?

1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone has a molecular weight of 522.65 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 157232775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).