Ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C₂₀H₂₀N₄O₄ — CID 71599506

About Ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

Ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71599506) has the molecular formula C₂₀H₂₀N₄O₄ and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: Ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 71599506
• Molecular Formula: C₂₀H₂₀N₄O₄
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.15
• IUPAC Name: ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• SMILES: C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1CO
• InChI: InChI=1S/C20H20N4O4/c1-4-28-20(27)14-8-21-18-16(14)17(22-10-23-18)12-5-6-13(9-25)15(7-12)24-19(26)11(2)3/h5-8,10,25H,2,4,9H2,1,3H3,(H,24,26)(H,21,22,23)
• InChIKey: GHXBHHTVIFQPSL-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.40
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of Ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71599506) is ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for Ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for Ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1CO.

What is the InChIKey of Ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is GHXBHHTVIFQPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-4-28-20(27)14-8-21-18-16(14)17(22-10-23-18)12-5-6-13(9-25)15(7-12)24-19(26)11(2)3/h5-8,10,25H,2,4,9H2,1,3H3,(H,24,26)(H,21,22,23).

What are the key properties of Ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

Ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71599506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71599506 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.