5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine

C41H49ClN8O2 — CID 131730900

About 5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine

5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine (PubChem CID 131730900) has the molecular formula C41H49ClN8O2 and a molecular weight of 721.35 g/mol. Its IUPAC name is 5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
• PubChem CID: 131730900
• Molecular Formula: C41H49ClN8O2
• Molecular Weight: 721.35 g/mol
• Exact Mass: 720.37
• IUPAC Name: 5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
• SMILES: COCCN1CCc2ccc(N)cc2CC1.COCCN1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4ccccn4)n3)cc2CC1
• InChI: InChI=1S/C28H29ClN6O.C13H20N2O/c1-36-17-16-35-14-11-20-9-10-22(18-21(20)12-15-35)32-28-31-19-24(29)27(34-28)33-26-8-3-2-6-23(26)25-7-4-5-13-30-25;1-16-9-8-15-6-4-11-2-3-13(14)10-12(11)5-7-15/h2-10,13,18-19H,11-12,14-17H2,1H3,(H2,31,32,33,34);2-3,10H,4-9,14H2,1H3
• InChIKey: NVOISSICNVBMCU-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 113.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.35
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?

The IUPAC name of 5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine (CID 131730900) is 5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine.

What is the SMILES notation for 5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?

The canonical SMILES for 5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine is COCCN1CCc2ccc(N)cc2CC1.COCCN1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4ccccn4)n3)cc2CC1.

What is the InChIKey of 5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?

The InChIKey is NVOISSICNVBMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O.C13H20N2O/c1-36-17-16-35-14-11-20-9-10-22(18-21(20)12-15-35)32-28-31-19-24(29)27(34-28)33-26-8-3-2-6-23(26)25-7-4-5-13-30-25;1-16-9-8-15-6-4-11-2-3-13(14)10-12(11)5-7-15/h2-10,13,18-19H,11-12,14-17H2,1H3,(H2,31,32,33,34);2-3,10H,4-9,14H2,1H3.

What are the key properties of 5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?

5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine has a molecular weight of 721.35 g/mol, XLogP of 7.04, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine is sourced from PubChem (CID 131730900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).