(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

C₂₆H₂₈F₂N₈O — CID 166634271

About (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 166634271) has the molecular formula C₂₆H₂₈F₂N₈O and a molecular weight of 506.56 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
• PubChem CID: 166634271
• Molecular Formula: C₂₆H₂₈F₂N₈O
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.24
• IUPAC Name: (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
• SMILES: CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncc(F)cc45)n3)nc2)CC1
• InChI: InChI=1S/C26H28F2N8O/c1-4-34-7-9-35(10-8-34)25(37)17-5-6-22(29-12-17)32-26-31-14-21(28)23(33-26)20-15-36(16(2)3)24-19(20)11-18(27)13-30-24/h5-6,11-16H,4,7-10H2,1-3H3,(H,29,31,32,33)
• InChIKey: NOJFQFRTLNURFX-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?

The IUPAC name of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 166634271) is (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

What is the SMILES notation for (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?

The canonical SMILES for (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncc(F)cc45)n3)nc2)CC1.

What is the InChIKey of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?

The InChIKey is NOJFQFRTLNURFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O/c1-4-34-7-9-35(10-8-34)25(37)17-5-6-22(29-12-17)32-26-31-14-21(28)23(33-26)20-15-36(16(2)3)24-19(20)11-18(27)13-30-24/h5-6,11-16H,4,7-10H2,1-3H3,(H,29,31,32,33).

What are the key properties of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?

(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 506.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 166634271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166634271 — identifiers, structure, computed properties (public domain)

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