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

C26H33N7O3 — CID 178052369

About (E)-2-[(E)-2-[4-[4-(1,4-dioxane-2-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-(1,4-dioxane-2-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 178052369) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is (E)-2-[(E)-2-[4-[4-(1,4-dioxane-2-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-(1,4-dioxane-2-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: 178052369
• Molecular Formula: C26H33N7O3
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.26
• IUPAC Name: (E)-2-[(E)-2-[4-[4-(1,4-dioxane-2-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)C4COCCO4)C(C)C3)ncnc21
• InChI: InChI=1S/C26H33N7O3/c1-4-19(13-27)12-21(28-3)33-16-26(6-5-7-26)22-23(29-17-30-24(22)33)31-8-9-32(18(2)14-31)25(34)20-15-35-10-11-36-20/h4,12,17-18,20H,3,5-11,14-16H2,1-2H3/b19-4+,21-12+
• InChIKey: JTBCHGYNBBXXHG-IEKWCGITSA-N
• XLogP: 2.18
• TPSA: 107.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	2.18
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-(1,4-dioxane-2-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-(1,4-dioxane-2-carbonyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile (CID 178052369) is (E)-2-[(E)-2-[4-[4-(1,4-dioxane-2-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-(1,4-dioxane-2-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-(1,4-dioxane-2-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)C4COCCO4)C(C)C3)ncnc21.

What is the InChIKey of (E)-2-[(E)-2-[4-[4-(1,4-dioxane-2-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 JTBCHGYNBBXXHG-IEKWCGITSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-4-19(13-27)12-21(28-3)33-16-26(6-5-7-26)22-23(29-17-30-24(22)33)31-8-9-32(18(2)14-31)25(34)20-15-35-10-11-36-20/h4,12,17-18,20H,3,5-11,14-16H2,1-2H3/b19-4+,21-12+.

What are the key properties of (E)-2-[(E)-2-[4-[4-(1,4-dioxane-2-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-(1,4-dioxane-2-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 491.60 g/mol, XLogP of 2.18, 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-[4-(1,4-dioxane-2-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 178052369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).