tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate

C26H26ClFN6O4S — CID 67289632

About tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate (PubChem CID 67289632) has the molecular formula C26H26ClFN6O4S and a molecular weight of 573.05 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate
• PubChem CID: 67289632
• Molecular Formula: C26H26ClFN6O4S
• Molecular Weight: 573.05 g/mol
• Exact Mass: 572.14
• IUPAC Name: tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CN(C(=O)OC(C)(C)C)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C26H26ClFN6O4S/c1-15-5-7-18(8-6-15)39(36,37)34-14-20(19-9-16(27)10-30-24(19)34)22-29-11-21(28)23(32-22)31-17-12-33(13-17)25(35)38-26(2,3)4/h5-11,14,17H,12-13H2,1-4H3,(H,29,31,32)
• InChIKey: RMWPDIQAIOYUGV-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.05
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate (CID 67289632) is tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CN(C(=O)OC(C)(C)C)C4)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate?

The InChIKey is RMWPDIQAIOYUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O4S/c1-15-5-7-18(8-6-15)39(36,37)34-14-20(19-9-16(27)10-30-24(19)34)22-29-11-21(28)23(32-22)31-17-12-33(13-17)25(35)38-26(2,3)4/h5-11,14,17H,12-13H2,1-4H3,(H,29,31,32).

What are the key properties of tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate?

tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate has a molecular weight of 573.05 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 67289632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).