(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H28FN5O4S — CID 58338144

About (1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58338144) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is (1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 58338144
• Molecular Formula: C25H28FN5O4S
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.18
• IUPAC Name: (1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc42)C3)CC1
• InChI: InChI=1S/C25H28FN5O4S/c1-25(8-9-25)35-24(32)31-15-3-4-16(31)12-17(11-15)30-10-7-19-22(27-14-28-23(19)30)29-21-6-5-18(13-20(21)26)36(2,33)34/h5-7,10,13-17H,3-4,8-9,11-12H2,1-2H3,(H,27,28,29)/t15-,16-/m0/s1
• InChIKey: BHZZWFDENWQERE-HOTGVXAUSA-N
• XLogP: 4.57
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of (1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58338144) is (1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc42)C3)CC1.

What is the InChIKey of (1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is BHZZWFDENWQERE-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-25(8-9-25)35-24(32)31-15-3-4-16(31)12-17(11-15)30-10-7-19-22(27-14-28-23(19)30)29-21-6-5-18(13-20(21)26)36(2,33)34/h5-7,10,13-17H,3-4,8-9,11-12H2,1-2H3,(H,27,28,29)/t15-,16-/m0/s1.

What are the key properties of (1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 513.60 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58338144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).