tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C24H32F3N5O2 — CID 156843486

About tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 156843486) has the molecular formula C24H32F3N5O2 and a molecular weight of 479.55 g/mol. Its IUPAC name is tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 156843486
• Molecular Formula: C24H32F3N5O2
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.25
• IUPAC Name: tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: C=C/C=C(\C=C)CN1Cc2nc(C)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2C1C(F)(F)F
• InChI: InChI=1S/C24H32F3N5O2/c1-7-9-17(8-2)14-32-15-18-19(20(32)24(25,26)27)21(29-16(3)28-18)30-10-12-31(13-11-30)22(33)34-23(4,5)6/h7-9,20H,1-2,10-15H2,3-6H3/b17-9+
• InChIKey: QOTZQAJGCYHHRV-RQZCQDPDSA-N
• XLogP: 4.56
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 156843486) is tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is C=C/C=C(\C=C)CN1Cc2nc(C)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2C1C(F)(F)F.

What is the InChIKey of tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is QOTZQAJGCYHHRV-RQZCQDPDSA-N. The full InChI is InChI=1S/C24H32F3N5O2/c1-7-9-17(8-2)14-32-15-18-19(20(32)24(25,26)27)21(29-16(3)28-18)30-10-12-31(13-11-30)22(33)34-23(4,5)6/h7-9,20H,1-2,10-15H2,3-6H3/b17-9+.

What are the key properties of tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 479.55 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156843486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).