[3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate

C27H35ClN6O4 — CID 118272852

About [3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate

[3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate (PubChem CID 118272852) has the molecular formula C27H35ClN6O4 and a molecular weight of 543.07 g/mol. Its IUPAC name is [3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate
• PubChem CID: 118272852
• Molecular Formula: C27H35ClN6O4
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.24
• IUPAC Name: [3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate
• SMILES: CNC(=O)OC1C2C=CC(C2)C1Nc1nc(Nc2cc3c(cc2OC)CCN(CCOC)CC3)ncc1Cl
• InChI: InChI=1S/C27H35ClN6O4/c1-29-27(35)38-24-19-5-4-18(12-19)23(24)32-25-20(28)15-30-26(33-25)31-21-13-16-6-8-34(10-11-36-2)9-7-17(16)14-22(21)37-3/h4-5,13-15,18-19,23-24H,6-12H2,1-3H3,(H,29,35)(H2,30,31,32,33)
• InChIKey: FNNLIWOVXQPLOM-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 109.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate?

The IUPAC name of [3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate (CID 118272852) is [3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-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-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate?

The canonical SMILES for [3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate is CNC(=O)OC1C2C=CC(C2)C1Nc1nc(Nc2cc3c(cc2OC)CCN(CCOC)CC3)ncc1Cl.

What is the InChIKey of [3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate?

The InChIKey is FNNLIWOVXQPLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O4/c1-29-27(35)38-24-19-5-4-18(12-19)23(24)32-25-20(28)15-30-26(33-25)31-21-13-16-6-8-34(10-11-36-2)9-7-17(16)14-22(21)37-3/h4-5,13-15,18-19,23-24H,6-12H2,1-3H3,(H,29,35)(H2,30,31,32,33).

What are the key properties of [3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate?

[3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate has a molecular weight of 543.07 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate is sourced from PubChem (CID 118272852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).