1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid

C30H31F7N8O3 — CID 44536360

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44536360) has the molecular formula C30H31F7N8O3 and a molecular weight of 684.62 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 44536360
• Molecular Formula: C30H31F7N8O3
• Molecular Weight: 684.62 g/mol
• Exact Mass: 684.24
• IUPAC Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid
• SMILES: Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCCCN3CCCC3)nc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30F4N8O.C2HF3O2/c1-39-25-21(17-34-26(37-25)33-12-2-3-13-40-14-4-5-15-40)24(38-39)18-6-9-20(10-7-18)35-27(41)36-23-16-19(28(30,31)32)8-11-22(23)29;3-2(4,5)1(6)7/h6-11,16-17H,2-5,12-15H2,1H3,(H,33,34,37)(H2,35,36,41);(H,6,7)
• InChIKey: YCEJSAKFYOLXTF-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 137.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.62
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid (CID 44536360) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid is Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCCCN3CCCC3)nc21.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is YCEJSAKFYOLXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N8O.C2HF3O2/c1-39-25-21(17-34-26(37-25)33-12-2-3-13-40-14-4-5-15-40)24(38-39)18-6-9-20(10-7-18)35-27(41)36-23-16-19(28(30,31)32)8-11-22(23)29;3-2(4,5)1(6)7/h6-11,16-17H,2-5,12-15H2,1H3,(H,33,34,37)(H2,35,36,41);(H,6,7).

What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 684.62 g/mol, XLogP of 6.75, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).