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

C27H30ClFN6O2 — CID 53322608

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

2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-1-propan-2-yl-3,4-dihydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 53322608) has the molecular formula C27H30ClFN6O2 and a molecular weight of 525.03 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-1-propan-2-yl-3,4-dihydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-1-propan-2-yl-3,4-dihydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
• PubChem CID: 53322608
• Molecular Formula: C27H30ClFN6O2
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.21
• IUPAC Name: 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-1-propan-2-yl-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(C(C)C)C(=O)CCC3(C)C)ncc1Cl
• InChI: InChI=1S/C27H30ClFN6O2/c1-15(2)35-21-13-16(9-10-18(21)27(3,4)12-11-22(35)36)32-26-31-14-19(28)24(34-26)33-23-17(25(37)30-5)7-6-8-20(23)29/h6-10,13-15H,11-12H2,1-5H3,(H,30,37)(H2,31,32,33,34)
• InChIKey: FUGPVNRCNPSEKE-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-1-propan-2-yl-3,4-dihydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (CID 53322608) is 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-1-propan-2-yl-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-[(5,5-dimethyl-2-oxo-1-propan-2-yl-3,4-dihydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-1-propan-2-yl-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(C(C)C)C(=O)CCC3(C)C)ncc1Cl.

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

The InChIKey is FUGPVNRCNPSEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O2/c1-15(2)35-21-13-16(9-10-18(21)27(3,4)12-11-22(35)36)32-26-31-14-19(28)24(34-26)33-23-17(25(37)30-5)7-6-8-20(23)29/h6-10,13-15H,11-12H2,1-5H3,(H,30,37)(H2,31,32,33,34).

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

2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-1-propan-2-yl-3,4-dihydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 525.03 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-1-propan-2-yl-3,4-dihydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 53322608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).