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

C27H36N8O2 — CID 178052801

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

(E)-2-[(E)-2-(methylideneamino)-2-[4-[3-methyl-4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile (PubChem CID 178052801) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is (E)-2-[(E)-2-(methylideneamino)-2-[4-[3-methyl-4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(E)-2-(methylideneamino)-2-[4-[3-methyl-4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile
• PubChem CID: 178052801
• Molecular Formula: C27H36N8O2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.30
• IUPAC Name: (E)-2-[(E)-2-(methylideneamino)-2-[4-[3-methyl-4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile
• SMILES: C=N/C(=C\C(C#N)=C/C)N1CC2(CCC2)c2c(N3CCN(C(=O)C4CN(C)CCO4)C(C)C3)ncnc21
• InChI: InChI=1S/C27H36N8O2/c1-5-20(14-28)13-22(29-3)35-17-27(7-6-8-27)23-24(30-18-31-25(23)35)33-9-10-34(19(2)15-33)26(36)21-16-32(4)11-12-37-21/h5,13,18-19,21H,3,6-12,15-17H2,1-2,4H3/b20-5+,22-13+
• InChIKey: GEILJPLAWPUPAV-ZXLVVUGVSA-N
• XLogP: 2.10
• TPSA: 101.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• 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-(methylideneamino)-2-[4-[3-methyl-4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile?

The IUPAC name of (E)-2-[(E)-2-(methylideneamino)-2-[4-[3-methyl-4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile (CID 178052801) is (E)-2-[(E)-2-(methylideneamino)-2-[4-[3-methyl-4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile.

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

The canonical SMILES for (E)-2-[(E)-2-(methylideneamino)-2-[4-[3-methyl-4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile is C=N/C(=C\C(C#N)=C/C)N1CC2(CCC2)c2c(N3CCN(C(=O)C4CN(C)CCO4)C(C)C3)ncnc21.

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

The InChIKey is GEILJPLAWPUPAV-ZXLVVUGVSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-5-20(14-28)13-22(29-3)35-17-27(7-6-8-27)23-24(30-18-31-25(23)35)33-9-10-34(19(2)15-33)26(36)21-16-32(4)11-12-37-21/h5,13,18-19,21H,3,6-12,15-17H2,1-2,4H3/b20-5+,22-13+.

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

(E)-2-[(E)-2-(methylideneamino)-2-[4-[3-methyl-4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile has a molecular weight of 504.64 g/mol, XLogP of 2.10, 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-(methylideneamino)-2-[4-[3-methyl-4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile is sourced from PubChem (CID 178052801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).