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

C27H36N8O2 — CID 178052722

About (E)-2-[(E)-2-[4-[4-(3-methoxy-1-methylazetidine-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-methylazetidine-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 178052722) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is (E)-2-[(E)-2-[4-[4-(3-methoxy-1-methylazetidine-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-methylazetidine-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: 178052722
• Molecular Formula: C27H36N8O2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.30
• IUPAC Name: (E)-2-[(E)-2-[4-[4-(3-methoxy-1-methylazetidine-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)CN(C)C4)C(C)C3)ncnc21
• InChI: InChI=1S/C27H36N8O2/c1-6-20(13-28)12-21(29-3)35-15-26(8-7-9-26)22-23(30-18-31-24(22)35)33-10-11-34(19(2)14-33)25(36)27(37-5)16-32(4)17-27/h6,12,18-19H,3,7-11,14-17H2,1-2,4-5H3/b20-6+,21-12+
• InChIKey: OHSAVFVOEDIRTH-MVBXNMLJSA-N
• XLogP: 2.10
• TPSA: 101.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	2.10
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-methylazetidine-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-methylazetidine-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 178052722) is (E)-2-[(E)-2-[4-[4-(3-methoxy-1-methylazetidine-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-methylazetidine-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-methylazetidine-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)CN(C)C4)C(C)C3)ncnc21.

What is the InChIKey of (E)-2-[(E)-2-[4-[4-(3-methoxy-1-methylazetidine-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 OHSAVFVOEDIRTH-MVBXNMLJSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-6-20(13-28)12-21(29-3)35-15-26(8-7-9-26)22-23(30-18-31-24(22)35)33-10-11-34(19(2)14-33)25(36)27(37-5)16-32(4)17-27/h6,12,18-19H,3,7-11,14-17H2,1-2,4-5H3/b20-6+,21-12+.

What are the key properties of (E)-2-[(E)-2-[4-[4-(3-methoxy-1-methylazetidine-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-methylazetidine-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 504.64 g/mol, XLogP of 2.10, 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-methylazetidine-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 178052722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).