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

C27H31N9O — CID 178052831

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

(E)-2-[(E)-2-[4-[(2S,5R)-2,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile (PubChem CID 178052831) has the molecular formula C27H31N9O and a molecular weight of 497.61 g/mol. Its IUPAC name is (E)-2-[(E)-2-[4-[(2S,5R)-2,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(E)-2-[4-[(2S,5R)-2,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile
• PubChem CID: 178052831
• Molecular Formula: C27H31N9O
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.27
• IUPAC Name: (E)-2-[(E)-2-[4-[(2S,5R)-2,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile
• SMILES: C=N/C(=C\C(C#N)=C/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)c2cnccn2)C[C@@H]1C
• InChI: InChI=1S/C27H31N9O/c1-5-20(12-28)11-22(29-4)36-16-27(7-6-8-27)23-24(32-17-33-25(23)36)34-14-19(3)35(15-18(34)2)26(37)21-13-30-9-10-31-21/h5,9-11,13,17-19H,4,6-8,14-16H2,1-3H3/b20-5+,22-11+/t18-,19+/m0/s1
• InChIKey: SSXTZLAEHHBDQT-PZCAMTJXSA-N
• XLogP: 3.26
• TPSA: 114.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-2-[(E)-2-[4-[(2S,5R)-2,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile (CID 178052831) is (E)-2-[(E)-2-[4-[(2S,5R)-2,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile.

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

The canonical SMILES for (E)-2-[(E)-2-[4-[(2S,5R)-2,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile is C=N/C(=C\C(C#N)=C/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)c2cnccn2)C[C@@H]1C.

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

The InChIKey is SSXTZLAEHHBDQT-PZCAMTJXSA-N. The full InChI is InChI=1S/C27H31N9O/c1-5-20(12-28)11-22(29-4)36-16-27(7-6-8-27)23-24(32-17-33-25(23)36)34-14-19(3)35(15-18(34)2)26(37)21-13-30-9-10-31-21/h5,9-11,13,17-19H,4,6-8,14-16H2,1-3H3/b20-5+,22-11+/t18-,19+/m0/s1.

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

(E)-2-[(E)-2-[4-[(2S,5R)-2,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile has a molecular weight of 497.61 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(E)-2-[4-[(2S,5R)-2,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile is sourced from PubChem (CID 178052831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).