1-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]but-3-en-1-one

C26H28ClFN6O — CID 150986842

About 1-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]but-3-en-1-one

1-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]but-3-en-1-one (PubChem CID 150986842) has the molecular formula C26H28ClFN6O and a molecular weight of 495.00 g/mol. Its IUPAC name is 1-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]but-3-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]but-3-en-1-one
• PubChem CID: 150986842
• Molecular Formula: C26H28ClFN6O
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.20
• IUPAC Name: 1-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]but-3-en-1-one
• SMILES: C=CCC(=O)N1C=CC=C[C@@H]1CCC(CCC)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
• InChI: InChI=1S/C26H28ClFN6O/c1-3-7-18(10-11-19-9-5-6-12-34(19)23(35)8-4-2)32-26-22(28)16-31-25(33-26)21-15-30-24-20(21)13-17(27)14-29-24/h4-6,9,12-16,18-19H,2-3,7-8,10-11H2,1H3,(H,29,30)(H,31,32,33)/t18?,19-/m1/s1
• InChIKey: LRGMIHYKJPGFPI-MUMRKEEXSA-N
• XLogP: 6.03
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]but-3-en-1-one?

The IUPAC name of 1-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]but-3-en-1-one (CID 150986842) is 1-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]but-3-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]but-3-en-1-one?

The canonical SMILES for 1-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]but-3-en-1-one is C=CCC(=O)N1C=CC=C[C@@H]1CCC(CCC)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.

What is the InChIKey of 1-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]but-3-en-1-one?

The InChIKey is LRGMIHYKJPGFPI-MUMRKEEXSA-N. The full InChI is InChI=1S/C26H28ClFN6O/c1-3-7-18(10-11-19-9-5-6-12-34(19)23(35)8-4-2)32-26-22(28)16-31-25(33-26)21-15-30-24-20(21)13-17(27)14-29-24/h4-6,9,12-16,18-19H,2-3,7-8,10-11H2,1H3,(H,29,30)(H,31,32,33)/t18?,19-/m1/s1.

What are the key properties of 1-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]but-3-en-1-one?

1-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]but-3-en-1-one has a molecular weight of 495.00 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]but-3-en-1-one is sourced from PubChem (CID 150986842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).