1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]urea;2,2,2-trifluoroacetic acid

C28H22F12N6O3 — CID 175837682

About 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]urea;2,2,2-trifluoroacetic acid

1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 175837682) has the molecular formula C28H22F12N6O3 and a molecular weight of 718.50 g/mol. Its IUPAC name is 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 175837682
• Molecular Formula: C28H22F12N6O3
• Molecular Weight: 718.50 g/mol
• Exact Mass: 718.16
• IUPAC Name: 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]urea;2,2,2-trifluoroacetic acid
• SMILES: CC(C)n1cc(-c2ccc(NC(=O)Nc3ccc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc3)cc2)c2c(N)ncnc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H21F9N6O.C2HF3O2/c1-13(2)41-11-18(19-20(36)37-12-38-21(19)41)14-3-7-16(8-4-14)39-22(42)40-17-9-5-15(6-10-17)23(27,25(30,31)32)24(28,29)26(33,34)35;3-2(4,5)1(6)7/h3-13H,1-2H3,(H2,36,37,38)(H2,39,40,42);(H,6,7)
• InChIKey: QKENKZCYQYFWRX-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 135.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.50
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 175837682) is 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]urea;2,2,2-trifluoroacetic acid is CC(C)n1cc(-c2ccc(NC(=O)Nc3ccc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc3)cc2)c2c(N)ncnc21.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is QKENKZCYQYFWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F9N6O.C2HF3O2/c1-13(2)41-11-18(19-20(36)37-12-38-21(19)41)14-3-7-16(8-4-14)39-22(42)40-17-9-5-15(6-10-17)23(27,25(30,31)32)24(28,29)26(33,34)35;3-2(4,5)1(6)7/h3-13H,1-2H3,(H2,36,37,38)(H2,39,40,42);(H,6,7).

What are the key properties of 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]urea;2,2,2-trifluoroacetic acid?

1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 718.50 g/mol, XLogP of 8.46, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175837682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).