[3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate

C26H31ClN6O4 — CID 118272842

About [3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate

[3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate (PubChem CID 118272842) has the molecular formula C26H31ClN6O4 and a molecular weight of 527.03 g/mol. Its IUPAC name is [3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate
• PubChem CID: 118272842
• Molecular Formula: C26H31ClN6O4
• Molecular Weight: 527.03 g/mol
• Exact Mass: 526.21
• IUPAC Name: [3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate
• SMILES: CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(NC3C4C=CC(C4)C3OC(=O)NC)n1)c2OC
• InChI: InChI=1S/C26H31ClN6O4/c1-4-33-19-11-10-18(23(36-3)16(19)6-5-7-20(33)34)30-25-29-13-17(27)24(32-25)31-21-14-8-9-15(12-14)22(21)37-26(35)28-2/h8-11,13-15,21-22H,4-7,12H2,1-3H3,(H,28,35)(H2,29,30,31,32)
• InChIKey: TVYZGARBXVYERQ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.03
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate?

The IUPAC name of [3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate (CID 118272842) is [3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate.

What is the SMILES notation for [3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate?

The canonical SMILES for [3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate is CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(NC3C4C=CC(C4)C3OC(=O)NC)n1)c2OC.

What is the InChIKey of [3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate?

The InChIKey is TVYZGARBXVYERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4/c1-4-33-19-11-10-18(23(36-3)16(19)6-5-7-20(33)34)30-25-29-13-17(27)24(32-25)31-21-14-8-9-15(12-14)22(21)37-26(35)28-2/h8-11,13-15,21-22H,4-7,12H2,1-3H3,(H,28,35)(H2,29,30,31,32).

What are the key properties of [3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate?

[3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate has a molecular weight of 527.03 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate is sourced from PubChem (CID 118272842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).