(E)-3-[4-[2-(4-chloroanilino)-5,7-diethylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enenitrile

C27H26ClN5O3 — CID 11962652

About (E)-3-[4-[2-(4-chloroanilino)-5,7-diethylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enenitrile

(E)-3-[4-[2-(4-chloroanilino)-5,7-diethylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enenitrile (PubChem CID 11962652) has the molecular formula C27H26ClN5O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-chloroanilino)-5,7-diethylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-[2-(4-chloroanilino)-5,7-diethylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enenitrile
• PubChem CID: 11962652
• Molecular Formula: C27H26ClN5O3
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.17
• IUPAC Name: (E)-3-[4-[2-(4-chloroanilino)-5,7-diethylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enenitrile
• SMILES: CCc1cn(CC)c2c(Oc3c(OC)cc(/C=C/C#N)cc3OC)nc(Nc3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C27H26ClN5O3/c1-5-18-16-33(6-2)24-23(18)31-27(30-20-11-9-19(28)10-12-20)32-26(24)36-25-21(34-3)14-17(8-7-13-29)15-22(25)35-4/h7-12,14-16H,5-6H2,1-4H3,(H,30,31,32)/b8-7+
• InChIKey: FYQVQRDVKPIYTG-BQYQJAHWSA-N
• XLogP: 6.76
• TPSA: 94.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(4-chloroanilino)-5,7-diethylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enenitrile?

The IUPAC name of (E)-3-[4-[2-(4-chloroanilino)-5,7-diethylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enenitrile (CID 11962652) is (E)-3-[4-[2-(4-chloroanilino)-5,7-diethylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-[2-(4-chloroanilino)-5,7-diethylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-[2-(4-chloroanilino)-5,7-diethylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enenitrile is CCc1cn(CC)c2c(Oc3c(OC)cc(/C=C/C#N)cc3OC)nc(Nc3ccc(Cl)cc3)nc12.

What is the InChIKey of (E)-3-[4-[2-(4-chloroanilino)-5,7-diethylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enenitrile?

The InChIKey is FYQVQRDVKPIYTG-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H26ClN5O3/c1-5-18-16-33(6-2)24-23(18)31-27(30-20-11-9-19(28)10-12-20)32-26(24)36-25-21(34-3)14-17(8-7-13-29)15-22(25)35-4/h7-12,14-16H,5-6H2,1-4H3,(H,30,31,32)/b8-7+.

What are the key properties of (E)-3-[4-[2-(4-chloroanilino)-5,7-diethylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enenitrile?

(E)-3-[4-[2-(4-chloroanilino)-5,7-diethylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enenitrile has a molecular weight of 503.99 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-(4-chloroanilino)-5,7-diethylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 11962652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).