2-[3-[4-[6-(1-Bromocyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

C35H42BrF3N10O2Si — CID 67954236

About 2-[3-[4-[6-(1-Bromocyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

2-[3-[4-[6-(1-Bromocyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 67954236) has the molecular formula C35H42BrF3N10O2Si and a molecular weight of 799.80 g/mol. Its IUPAC name is 2-[3-[4-[6-(1-bromocyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[6-(1-Bromocyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
• PubChem CID: 67954236
• Molecular Formula: C35H42BrF3N10O2Si
• Molecular Weight: 799.80 g/mol
• Exact Mass: 798.24
• IUPAC Name: 2-[3-[4-[6-(1-bromocyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
• SMILES: C[Si](C)(C)CCOCN1C=CC2=C(N=CN=C21)C3=CN(N=C3)C4(CC(C4)N5CCN(CC5)C(=O)C6=CC(=NC(=N6)C(F)(F)F)C7(CCC7)Br)CC#N
• InChI: InChI=1S/C35H42BrF3N10O2Si/c1-52(2,3)16-15-51-23-48-10-5-26-29(41-22-42-30(26)48)24-20-43-49(21-24)33(8-9-40)18-25(19-33)46-11-13-47(14-12-46)31(50)27-17-28(34(36)6-4-7-34)45-32(44-27)35(37,38)39/h5,10,17,20-22,25H,4,6-8,11-16,18-19,23H2,1-3H3
• InChIKey: MDMQDPRJFXYRPF-UHFFFAOYSA-N
• XLogP: —
• TPSA: 131.00 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: 1320

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-(1-Bromocyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The IUPAC name of 2-[3-[4-[6-(1-Bromocyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (CID 67954236) is 2-[3-[4-[6-(1-bromocyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.

What is the SMILES notation for 2-[3-[4-[6-(1-Bromocyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The canonical SMILES for 2-[3-[4-[6-(1-Bromocyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is C[Si](C)(C)CCOCN1C=CC2=C(N=CN=C21)C3=CN(N=C3)C4(CC(C4)N5CCN(CC5)C(=O)C6=CC(=NC(=N6)C(F)(F)F)C7(CCC7)Br)CC#N.

What is the InChIKey of 2-[3-[4-[6-(1-Bromocyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The InChIKey is MDMQDPRJFXYRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42BrF3N10O2Si/c1-52(2,3)16-15-51-23-48-10-5-26-29(41-22-42-30(26)48)24-20-43-49(21-24)33(8-9-40)18-25(19-33)46-11-13-47(14-12-46)31(50)27-17-28(34(36)6-4-7-34)45-32(44-27)35(37,38)39/h5,10,17,20-22,25H,4,6-8,11-16,18-19,23H2,1-3H3.

What are the key properties of 2-[3-[4-[6-(1-Bromocyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

2-[3-[4-[6-(1-Bromocyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 799.80 g/mol, XLogP of not available, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[6-(1-Bromocyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 67954236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).