2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

C26H28ClFN6O2 — CID 123865305

About 2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (PubChem CID 123865305) has the molecular formula C26H28ClFN6O2 and a molecular weight of 511.00 g/mol. Its IUPAC name is 2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
• PubChem CID: 123865305
• Molecular Formula: C26H28ClFN6O2
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.19
• IUPAC Name: 2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
• SMILES: O=C(CCl)N1CCCCc2ccc(Nc3nc(Nc4ccc(N5CCOCC5)cc4)ncc3F)cc21
• InChI: InChI=1S/C26H28ClFN6O2/c27-16-24(35)34-10-2-1-3-18-4-5-20(15-23(18)34)30-25-22(28)17-29-26(32-25)31-19-6-8-21(9-7-19)33-11-13-36-14-12-33/h4-9,15,17H,1-3,10-14,16H2,(H2,29,30,31,32)
• InChIKey: OSRCTAFPIFJNJC-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?

The IUPAC name of 2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (CID 123865305) is 2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.

What is the SMILES notation for 2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?

The canonical SMILES for 2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is O=C(CCl)N1CCCCc2ccc(Nc3nc(Nc4ccc(N5CCOCC5)cc4)ncc3F)cc21.

What is the InChIKey of 2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?

The InChIKey is OSRCTAFPIFJNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O2/c27-16-24(35)34-10-2-1-3-18-4-5-20(15-23(18)34)30-25-22(28)17-29-26(32-25)31-19-6-8-21(9-7-19)33-11-13-36-14-12-33/h4-9,15,17H,1-3,10-14,16H2,(H2,29,30,31,32).

What are the key properties of 2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?

2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone has a molecular weight of 511.00 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is sourced from PubChem (CID 123865305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).