tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C27H28N8O2 — CID 177125584

About tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 177125584) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 177125584
• Molecular Formula: C27H28N8O2
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.23
• IUPAC Name: tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: [C-]#[N+]c1ccnc(-n2cc(-c3ccccn3)c3c(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)ncnc32)c1
• InChI: InChI=1S/C27H28N8O2/c1-18-15-33(26(36)37-27(2,3)4)12-13-34(18)24-23-20(21-8-6-7-10-29-21)16-35(25(23)32-17-31-24)22-14-19(28-5)9-11-30-22/h6-11,14,16-18H,12-13,15H2,1-4H3/t18-/m0/s1
• InChIKey: QQYAXNBSRYRGSE-SFHVURJKSA-N
• XLogP: 4.87
• TPSA: 93.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 177125584) is tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is [C-]#[N+]c1ccnc(-n2cc(-c3ccccn3)c3c(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)ncnc32)c1.

What is the InChIKey of tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is QQYAXNBSRYRGSE-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-18-15-33(26(36)37-27(2,3)4)12-13-34(18)24-23-20(21-8-6-7-10-29-21)16-35(25(23)32-17-31-24)22-14-19(28-5)9-11-30-22/h6-11,14,16-18H,12-13,15H2,1-4H3/t18-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 496.58 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 177125584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).