tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C38H39F2N5O2 — CID 175580591

About tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175580591) has the molecular formula C38H39F2N5O2 and a molecular weight of 635.76 g/mol. Its IUPAC name is tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 175580591
• Molecular Formula: C38H39F2N5O2
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.31
• IUPAC Name: tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: CC1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ncnc2c1c(C=C(F)F)cn2C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H39F2N5O2/c1-26-23-44(36(46)47-37(3,4)5)27(2)22-43(26)34-33-28(21-32(39)40)24-45(35(33)42-25-41-34)38(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31/h6-21,24-27H,22-23H2,1-5H3/t26?,27-/m0/s1
• InChIKey: WNDOIJQBARNECU-GEVKEYJPSA-N
• XLogP: 8.34
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 175580591) is tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ncnc2c1c(C=C(F)F)cn2C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is WNDOIJQBARNECU-GEVKEYJPSA-N. The full InChI is InChI=1S/C38H39F2N5O2/c1-26-23-44(36(46)47-37(3,4)5)27(2)22-43(26)34-33-28(21-32(39)40)24-45(35(33)42-25-41-34)38(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31/h6-21,24-27H,22-23H2,1-5H3/t26?,27-/m0/s1.

What are the key properties of tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 635.76 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175580591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).