tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

C26H32F2N6O2 — CID 177125703

About tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 177125703) has the molecular formula C26H32F2N6O2 and a molecular weight of 498.58 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 177125703
• Molecular Formula: C26H32F2N6O2
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.26
• IUPAC Name: tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(c2ncnc3c2c(N2CCCC2)cn3-c2cc(F)cc(F)c2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H32F2N6O2/c1-17-14-32(9-10-33(17)25(35)36-26(2,3)4)23-22-21(31-7-5-6-8-31)15-34(24(22)30-16-29-23)20-12-18(27)11-19(28)13-20/h11-13,15-17H,5-10,14H2,1-4H3/t17-/m1/s1
• InChIKey: LIJKLZASIRTMBC-QGZVFWFLSA-N
• XLogP: 4.74
• TPSA: 66.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (CID 177125703) is tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2c(N2CCCC2)cn3-c2cc(F)cc(F)c2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is LIJKLZASIRTMBC-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H32F2N6O2/c1-17-14-32(9-10-33(17)25(35)36-26(2,3)4)23-22-21(31-7-5-6-8-31)15-34(24(22)30-16-29-23)20-12-18(27)11-19(28)13-20/h11-13,15-17H,5-10,14H2,1-4H3/t17-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 177125703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).