tert-butyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate

C26H26F3N5O4S — CID 59648338

About tert-butyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate

tert-butyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate (PubChem CID 59648338) has the molecular formula C26H26F3N5O4S and a molecular weight of 561.59 g/mol. Its IUPAC name is tert-butyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
• PubChem CID: 59648338
• Molecular Formula: C26H26F3N5O4S
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.17
• IUPAC Name: tert-butyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(NCC(F)(F)F)nc(Nc4ccc(C(=O)OC(C)(C)C)cc4)nc32)cc1
• InChI: InChI=1S/C26H26F3N5O4S/c1-16-5-11-19(12-6-16)39(36,37)34-14-13-20-21(30-15-26(27,28)29)32-24(33-22(20)34)31-18-9-7-17(8-10-18)23(35)38-25(2,3)4/h5-14H,15H2,1-4H3,(H2,30,31,32,33)
• InChIKey: LCRREFKQYLAMNO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate (CID 59648338) is tert-butyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate.

What is the SMILES notation for tert-butyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?

The canonical SMILES for tert-butyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate is Cc1ccc(S(=O)(=O)n2ccc3c(NCC(F)(F)F)nc(Nc4ccc(C(=O)OC(C)(C)C)cc4)nc32)cc1.

What is the InChIKey of tert-butyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?

The InChIKey is LCRREFKQYLAMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4S/c1-16-5-11-19(12-6-16)39(36,37)34-14-13-20-21(30-15-26(27,28)29)32-24(33-22(20)34)31-18-9-7-17(8-10-18)23(35)38-25(2,3)4/h5-14H,15H2,1-4H3,(H2,30,31,32,33).

What are the key properties of tert-butyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?

tert-butyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate has a molecular weight of 561.59 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 59648338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).