1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C₁₈H₂₁FN₈O — CID 166666956

About 1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166666956) has the molecular formula C₁₈H₂₁FN₈O and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166666956
• Molecular Formula: C₁₈H₂₁FN₈O
• Molecular Weight: 384.42 g/mol
• Exact Mass: 384.18
• IUPAC Name: 1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2nc(Nc3cnn(CC)c3)nc3[nH]cc(F)c23)C1
• InChI: InChI=1S/C18H21FN8O/c1-3-14(28)26-6-5-11(9-26)22-17-15-13(19)8-20-16(15)24-18(25-17)23-12-7-21-27(4-2)10-12/h3,7-8,10-11H,1,4-6,9H2,2H3,(H3,20,22,23,24,25)
• InChIKey: JHQFXYDZHOCKCK-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 103.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.42
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 166666956) is 1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2nc(Nc3cnn(CC)c3)nc3[nH]cc(F)c23)C1.

What is the InChIKey of 1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is JHQFXYDZHOCKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN8O/c1-3-14(28)26-6-5-11(9-26)22-17-15-13(19)8-20-16(15)24-18(25-17)23-12-7-21-27(4-2)10-12/h3,7-8,10-11H,1,4-6,9H2,2H3,(H3,20,22,23,24,25).

What are the key properties of 1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 384.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166666956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166666956 — identifiers, structure, computed properties (public domain)

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