2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C34H39ClN6O2 — CID 166971478

About 2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 166971478) has the molecular formula C34H39ClN6O2 and a molecular weight of 599.18 g/mol. Its IUPAC name is 2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 166971478
• Molecular Formula: C34H39ClN6O2
• Molecular Weight: 599.18 g/mol
• Exact Mass: 598.28
• IUPAC Name: 2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc(C=O)c(/C=C\N(C)Cc4nc(C)cc(C)n4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C34H39ClN6O2/c1-6-11-41(12-7-2)34(43)28-16-29-30(35)17-27(18-31(29)39-32(36)19-28)24-8-9-26(21-42)25(15-24)10-13-40(5)20-33-37-22(3)14-23(4)38-33/h8-10,13-18,21H,6-7,11-12,19-20H2,1-5H3,(H2,36,39)/b13-10-
• InChIKey: VJHZCZFYMMIKSG-RAXLEYEMSA-N
• XLogP: 6.75
• TPSA: 104.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.18
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 166971478) is 2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc(C=O)c(/C=C\N(C)Cc4nc(C)cc(C)n4)c3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is VJHZCZFYMMIKSG-RAXLEYEMSA-N. The full InChI is InChI=1S/C34H39ClN6O2/c1-6-11-41(12-7-2)34(43)28-16-29-30(35)17-27(18-31(29)39-32(36)19-28)24-8-9-26(21-42)25(15-24)10-13-40(5)20-33-37-22(3)14-23(4)38-33/h8-10,13-18,21H,6-7,11-12,19-20H2,1-5H3,(H2,36,39)/b13-10-.

What are the key properties of 2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 599.18 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 166971478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).