N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C36H44N8O3 — CID 123245134

About N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 123245134) has the molecular formula C36H44N8O3 and a molecular weight of 636.80 g/mol. Its IUPAC name is N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 123245134
• Molecular Formula: C36H44N8O3
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.35
• IUPAC Name: N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C#N)c(C(=CC)c3cccc4c3CC(CC)CC(=O)N4C)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C36H44N8O3/c1-9-23-17-27-26(13-12-14-30(27)44(7)34(46)18-23)25(10-2)35-24(21-37)22-38-36(41-35)40-29-19-28(39-33(45)11-3)31(20-32(29)47-8)43(6)16-15-42(4)5/h10-14,19-20,22-23H,3,9,15-18H2,1-2,4-8H3,(H,39,45)(H,38,40,41)
• InChIKey: SONGTIGTLNNPKU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 126.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 123245134) is N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C#N)c(C(=CC)c3cccc4c3CC(CC)CC(=O)N4C)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is SONGTIGTLNNPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N8O3/c1-9-23-17-27-26(13-12-14-30(27)44(7)34(46)18-23)25(10-2)35-24(21-37)22-38-36(41-35)40-29-19-28(39-33(45)11-3)31(20-32(29)47-8)43(6)16-15-42(4)5/h10-14,19-20,22-23H,3,9,15-18H2,1-2,4-8H3,(H,39,45)(H,38,40,41).

What are the key properties of N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 636.80 g/mol, XLogP of 5.61, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 123245134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).