2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

C25H28ClFN6O2 — CID 53325269

About 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 53325269) has the molecular formula C25H28ClFN6O2 and a molecular weight of 498.99 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
• PubChem CID: 53325269
• Molecular Formula: C25H28ClFN6O2
• Molecular Weight: 498.99 g/mol
• Exact Mass: 498.19
• IUPAC Name: 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
• InChI: InChI=1S/C25H28ClFN6O2/c1-28-24(34)19-4-3-5-21(27)22(19)31-23-20(26)15-29-25(32-23)30-18-7-6-16-8-10-33(12-13-35-2)11-9-17(16)14-18/h3-7,14-15H,8-13H2,1-2H3,(H,28,34)(H2,29,30,31,32)
• InChIKey: JUTMYSXKSLZJQM-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.99
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (CID 53325269) is 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl.

What is the InChIKey of 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

The InChIKey is JUTMYSXKSLZJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O2/c1-28-24(34)19-4-3-5-21(27)22(19)31-23-20(26)15-29-25(32-23)30-18-7-6-16-8-10-33(12-13-35-2)11-9-17(16)14-18/h3-7,14-15H,8-13H2,1-2H3,(H,28,34)(H2,29,30,31,32).

What are the key properties of 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 498.99 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 53325269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).