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

C28H35ClN6O2 — CID 66830341

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

2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzamide (PubChem CID 66830341) has the molecular formula C28H35ClN6O2 and a molecular weight of 523.08 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]-N-(2-methylpropyl)benzamide.

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]-N-(2-methylpropyl)benzamide
• PubChem CID: 66830341
• Molecular Formula: C28H35ClN6O2
• Molecular Weight: 523.08 g/mol
• Exact Mass: 522.25
• IUPAC Name: 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzamide
• SMILES: COCCN1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NCC(C)C)n3)cc2CC1
• InChI: InChI=1S/C28H35ClN6O2/c1-19(2)17-30-27(36)23-6-4-5-7-25(23)33-26-24(29)18-31-28(34-26)32-22-9-8-20-10-12-35(14-15-37-3)13-11-21(20)16-22/h4-9,16,18-19H,10-15,17H2,1-3H3,(H,30,36)(H2,31,32,33,34)
• InChIKey: MBTKWQDHHZXKJH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.08
LogP ≤ 5	5.05
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]-N-(2-methylpropyl)benzamide?

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]-N-(2-methylpropyl)benzamide (CID 66830341) is 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzamide.

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]-N-(2-methylpropyl)benzamide?

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]-N-(2-methylpropyl)benzamide is COCCN1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NCC(C)C)n3)cc2CC1.

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]-N-(2-methylpropyl)benzamide?

The InChIKey is MBTKWQDHHZXKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O2/c1-19(2)17-30-27(36)23-6-4-5-7-25(23)33-26-24(29)18-31-28(34-26)32-22-9-8-20-10-12-35(14-15-37-3)13-11-21(20)16-22/h4-9,16,18-19H,10-15,17H2,1-3H3,(H,30,36)(H2,31,32,33,34).

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]-N-(2-methylpropyl)benzamide?

2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzamide has a molecular weight of 523.08 g/mol, XLogP of 5.05, 10 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]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 66830341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).