[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-ethanimidoylpyrazin-2-yl)methanone

C24H23ClFN9O — CID 152989509

About [3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-ethanimidoylpyrazin-2-yl)methanone

[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-ethanimidoylpyrazin-2-yl)methanone (PubChem CID 152989509) has the molecular formula C24H23ClFN9O and a molecular weight of 507.96 g/mol. Its IUPAC name is [3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-ethanimidoylpyrazin-2-yl)methanone.

Molecular Properties

• Compound Name: [3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-ethanimidoylpyrazin-2-yl)methanone
• PubChem CID: 152989509
• Molecular Formula: C24H23ClFN9O
• Molecular Weight: 507.96 g/mol
• Exact Mass: 507.17
• IUPAC Name: [3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-ethanimidoylpyrazin-2-yl)methanone
• SMILES: [H]/N=C(\C)c1nccnc1C(=O)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C24H23ClFN9O/c1-13(27)19-20(29-5-4-28-19)24(36)35-6-2-3-14(12-35)8-30-23-18(26)11-33-22(34-23)17-10-32-21-16(17)7-15(25)9-31-21/h4-5,7,9-11,14,27H,2-3,6,8,12H2,1H3,(H,31,32)(H,30,33,34)/b27-13+
• InChIKey: UVZLOQIJUSZKQQ-UVHMKAGCSA-N
• XLogP: 3.95
• TPSA: 136.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.96
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-ethanimidoylpyrazin-2-yl)methanone?

The IUPAC name of [3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-ethanimidoylpyrazin-2-yl)methanone (CID 152989509) is [3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-ethanimidoylpyrazin-2-yl)methanone.

What is the SMILES notation for [3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-ethanimidoylpyrazin-2-yl)methanone?

The canonical SMILES for [3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-ethanimidoylpyrazin-2-yl)methanone is [H]/N=C(\C)c1nccnc1C(=O)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of [3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-ethanimidoylpyrazin-2-yl)methanone?

The InChIKey is UVZLOQIJUSZKQQ-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H23ClFN9O/c1-13(27)19-20(29-5-4-28-19)24(36)35-6-2-3-14(12-35)8-30-23-18(26)11-33-22(34-23)17-10-32-21-16(17)7-15(25)9-31-21/h4-5,7,9-11,14,27H,2-3,6,8,12H2,1H3,(H,31,32)(H,30,33,34)/b27-13+.

What are the key properties of [3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-ethanimidoylpyrazin-2-yl)methanone?

[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-ethanimidoylpyrazin-2-yl)methanone has a molecular weight of 507.96 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-ethanimidoylpyrazin-2-yl)methanone is sourced from PubChem (CID 152989509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).