tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate

C22H30N6O4 — CID 71031512

About tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate

tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate (PubChem CID 71031512) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate
• PubChem CID: 71031512
• Molecular Formula: C22H30N6O4
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.23
• IUPAC Name: tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate
• SMILES: CC(C)(C)CN1c2nc(C#N)ncc2CC1CN1C(=O)CN(C(=O)OC(C)(C)C)CC1=O
• InChI: InChI=1S/C22H30N6O4/c1-21(2,3)13-28-15(7-14-9-24-16(8-23)25-19(14)28)10-27-17(29)11-26(12-18(27)30)20(31)32-22(4,5)6/h9,15H,7,10-13H2,1-6H3
• InChIKey: ZIYHFHKDTZFCII-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 119.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate (CID 71031512) is tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate is CC(C)(C)CN1c2nc(C#N)ncc2CC1CN1C(=O)CN(C(=O)OC(C)(C)C)CC1=O.

What is the InChIKey of tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate?

The InChIKey is ZIYHFHKDTZFCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-21(2,3)13-28-15(7-14-9-24-16(8-23)25-19(14)28)10-27-17(29)11-26(12-18(27)30)20(31)32-22(4,5)6/h9,15H,7,10-13H2,1-6H3.

What are the key properties of tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate?

tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate is sourced from PubChem (CID 71031512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).