2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

C27H30ClFN6O3 — CID 53323942

About 2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 53323942) has the molecular formula C27H30ClFN6O3 and a molecular weight of 541.03 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
• PubChem CID: 53323942
• Molecular Formula: C27H30ClFN6O3
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.21
• IUPAC Name: 2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(CCOC)C(=O)CCC3(C)C)ncc1Cl
• InChI: InChI=1S/C27H30ClFN6O3/c1-27(2)11-10-22(36)35(12-13-38-4)21-14-16(8-9-18(21)27)32-26-31-15-19(28)24(34-26)33-23-17(25(37)30-3)6-5-7-20(23)29/h5-9,14-15H,10-13H2,1-4H3,(H,30,37)(H2,31,32,33,34)
• InChIKey: PRRFEHPXFCRKNK-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (CID 53323942) is 2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(CCOC)C(=O)CCC3(C)C)ncc1Cl.

What is the InChIKey of 2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

The InChIKey is PRRFEHPXFCRKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O3/c1-27(2)11-10-22(36)35(12-13-38-4)21-14-16(8-9-18(21)27)32-26-31-15-19(28)24(34-26)33-23-17(25(37)30-3)6-5-7-20(23)29/h5-9,14-15H,10-13H2,1-4H3,(H,30,37)(H2,31,32,33,34).

What are the key properties of 2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 541.03 g/mol, XLogP of 5.17, 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-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 53323942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).