(E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile

C28H34F3N7O2 — CID 178052964

About (E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile

(E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile (PubChem CID 178052964) has the molecular formula C28H34F3N7O2 and a molecular weight of 557.62 g/mol. Its IUPAC name is (E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile.

Molecular Properties

• Compound Name: (E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile
• PubChem CID: 178052964
• Molecular Formula: C28H34F3N7O2
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.27
• IUPAC Name: (E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile
• SMILES: C=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2CC(C(F)(F)F)CO2)CC1C
• InChI: InChI=1S/C28H34F3N7O2/c1-5-19(11-32)9-22(33-4)38-15-27(7-6-8-27)23-24(34-16-35-25(23)38)36-12-18(3)37(13-17(36)2)26(39)21-10-20(14-40-21)28(29,30)31/h5,9,16-18,20-21H,1,6-8,10,12-15H2,2-4H3/b19-9+,33-22+/t17?,18-,20?,21?/m1/s1
• InChIKey: JKTHYVWIDISDNO-KTGWHKLCSA-N
• XLogP: 3.78
• TPSA: 97.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile?

The IUPAC name of (E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile (CID 178052964) is (E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile.

What is the SMILES notation for (E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile?

The canonical SMILES for (E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile is C=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2CC(C(F)(F)F)CO2)CC1C.

What is the InChIKey of (E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile?

The InChIKey is JKTHYVWIDISDNO-KTGWHKLCSA-N. The full InChI is InChI=1S/C28H34F3N7O2/c1-5-19(11-32)9-22(33-4)38-15-27(7-6-8-27)23-24(34-16-35-25(23)38)36-12-18(3)37(13-17(36)2)26(39)21-10-20(14-40-21)28(29,30)31/h5,9,16-18,20-21H,1,6-8,10,12-15H2,2-4H3/b19-9+,33-22+/t17?,18-,20?,21?/m1/s1.

What are the key properties of (E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile?

(E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile has a molecular weight of 557.62 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile is sourced from PubChem (CID 178052964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).