tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C25H27F3N6O2 — CID 177125508

About tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 177125508) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 177125508
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: C#Cc1ccnc(-n2cc(C(F)(F)F)c3c(N4C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]4C)ncnc32)c1
• InChI: InChI=1S/C25H27F3N6O2/c1-7-17-8-9-29-19(10-17)34-13-18(25(26,27)28)20-21(30-14-31-22(20)34)32-11-16(3)33(12-15(32)2)23(35)36-24(4,5)6/h1,8-10,13-16H,11-12H2,2-6H3/t15-,16+/m0/s1
• InChIKey: XPTLFXRQNWNNTB-JKSUJKDBSA-N
• XLogP: 4.65
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 177125508) is tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C#Cc1ccnc(-n2cc(C(F)(F)F)c3c(N4C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]4C)ncnc32)c1.

What is the InChIKey of tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is XPTLFXRQNWNNTB-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-7-17-8-9-29-19(10-17)34-13-18(25(26,27)28)20-21(30-14-31-22(20)34)32-11-16(3)33(12-15(32)2)23(35)36-24(4,5)6/h1,8-10,13-16H,11-12H2,2-6H3/t15-,16+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 500.53 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 177125508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).