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

C28H36BN7O4 — CID 177125617

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

tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 177125617) has the molecular formula C28H36BN7O4 and a molecular weight of 545.45 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 177125617
• Molecular Formula: C28H36BN7O4
• Molecular Weight: 545.45 g/mol
• Exact Mass: 545.29
• IUPAC Name: tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: [C-]#[N+]c1ccnc(-n2cc(B3OC(C)(C)C(C)(C)O3)c3c(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)ncnc32)c1
• InChI: InChI=1S/C28H36BN7O4/c1-18-15-34(25(37)38-26(2,3)4)12-13-35(18)23-22-20(29-39-27(5,6)28(7,8)40-29)16-36(24(22)33-17-32-23)21-14-19(30-9)10-11-31-21/h10-11,14,16-18H,12-13,15H2,1-8H3/t18-/m0/s1
• InChIKey: RPBFJAZHODRRCM-SFHVURJKSA-N
• XLogP: 4.11
• TPSA: 99.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.45
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 177125617) is tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is [C-]#[N+]c1ccnc(-n2cc(B3OC(C)(C)C(C)(C)O3)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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is RPBFJAZHODRRCM-SFHVURJKSA-N. The full InChI is InChI=1S/C28H36BN7O4/c1-18-15-34(25(37)38-26(2,3)4)12-13-35(18)23-22-20(29-39-27(5,6)28(7,8)40-29)16-36(24(22)33-17-32-23)21-14-19(30-9)10-11-31-21/h10-11,14,16-18H,12-13,15H2,1-8H3/t18-/m0/s1.

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

tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 545.45 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 177125617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).