(E)-2-[(E)-2-[4-[4-(3-methoxy-1-methylpyrrolidine-3-carbonyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile

C28H38N8O2 — CID 178052848

About (E)-2-[(E)-2-[4-[4-(3-methoxy-1-methylpyrrolidine-3-carbonyl)-3-methylpiperazin-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-[4-(3-methoxy-1-methylpyrrolidine-3-carbonyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile (PubChem CID 178052848) has the molecular formula C28H38N8O2 and a molecular weight of 518.67 g/mol. Its IUPAC name is (E)-2-[(E)-2-[4-[4-(3-methoxy-1-methylpyrrolidine-3-carbonyl)-3-methylpiperazin-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-[4-(3-methoxy-1-methylpyrrolidine-3-carbonyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile
• PubChem CID: 178052848
• Molecular Formula: C28H38N8O2
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.31
• IUPAC Name: (E)-2-[(E)-2-[4-[4-(3-methoxy-1-methylpyrrolidine-3-carbonyl)-3-methylpiperazin-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)c2c(N3CCN(C(=O)C4(OC)CCN(C)C4)C(C)C3)ncnc21
• InChI: InChI=1S/C28H38N8O2/c1-6-21(15-29)14-22(30-3)36-17-27(8-7-9-27)23-24(31-19-32-25(23)36)34-12-13-35(20(2)16-34)26(37)28(38-5)10-11-33(4)18-28/h6,14,19-20H,3,7-13,16-18H2,1-2,4-5H3/b21-6+,22-14+
• InChIKey: CFQPBFHIRAMEGE-PEIKNXADSA-N
• XLogP: 2.49
• TPSA: 101.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	2.49
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-[4-(3-methoxy-1-methylpyrrolidine-3-carbonyl)-3-methylpiperazin-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-[4-(3-methoxy-1-methylpyrrolidine-3-carbonyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile (CID 178052848) is (E)-2-[(E)-2-[4-[4-(3-methoxy-1-methylpyrrolidine-3-carbonyl)-3-methylpiperazin-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-[4-(3-methoxy-1-methylpyrrolidine-3-carbonyl)-3-methylpiperazin-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-[4-(3-methoxy-1-methylpyrrolidine-3-carbonyl)-3-methylpiperazin-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)c2c(N3CCN(C(=O)C4(OC)CCN(C)C4)C(C)C3)ncnc21.

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

The InChIKey is CFQPBFHIRAMEGE-PEIKNXADSA-N. The full InChI is InChI=1S/C28H38N8O2/c1-6-21(15-29)14-22(30-3)36-17-27(8-7-9-27)23-24(31-19-32-25(23)36)34-12-13-35(20(2)16-34)26(37)28(38-5)10-11-33(4)18-28/h6,14,19-20H,3,7-13,16-18H2,1-2,4-5H3/b21-6+,22-14+.

What are the key properties of (E)-2-[(E)-2-[4-[4-(3-methoxy-1-methylpyrrolidine-3-carbonyl)-3-methylpiperazin-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-[4-(3-methoxy-1-methylpyrrolidine-3-carbonyl)-3-methylpiperazin-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 518.67 g/mol, XLogP of 2.49, 6 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-[4-(3-methoxy-1-methylpyrrolidine-3-carbonyl)-3-methylpiperazin-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 178052848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).