Ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

C₂₃H₂₃N₇O₃ — CID 155280515

About Ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

Ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 155280515) has the molecular formula C₂₃H₂₃N₇O₃ and a molecular weight of 445.48 g/mol. Its IUPAC name is ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
• PubChem CID: 155280515
• Molecular Formula: C₂₃H₂₃N₇O₃
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.19
• IUPAC Name: ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
• SMILES: C=CC(=O)Nc1cccc(Cn2ccc3cnc(Nc4cnn(CC(=O)OCC)c4)nc32)c1
• InChI: InChI=1S/C23H23N7O3/c1-3-20(31)26-18-7-5-6-16(10-18)13-29-9-8-17-11-24-23(28-22(17)29)27-19-12-25-30(14-19)15-21(32)33-4-2/h3,5-12,14H,1,4,13,15H2,2H3,(H,26,31)(H,24,27,28)
• InChIKey: HIGWEXQEAYSZLH-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 115.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?

The IUPAC name of Ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 155280515) is ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

What is the SMILES notation for Ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?

The canonical SMILES for Ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is C=CC(=O)Nc1cccc(Cn2ccc3cnc(Nc4cnn(CC(=O)OCC)c4)nc32)c1.

What is the InChIKey of Ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?

The InChIKey is HIGWEXQEAYSZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-3-20(31)26-18-7-5-6-16(10-18)13-29-9-8-17-11-24-23(28-22(17)29)27-19-12-25-30(14-19)15-21(32)33-4-2/h3,5-12,14H,1,4,13,15H2,2H3,(H,26,31)(H,24,27,28).

What are the key properties of Ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?

Ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 445.48 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[4-[[7-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 155280515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155280515 — identifiers, structure, computed properties (public domain)

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