N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C38H41N8O4P — CID 155152322

About N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155152322) has the molecular formula C38H41N8O4P and a molecular weight of 704.77 g/mol. Its IUPAC name is N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155152322
• Molecular Formula: C38H41N8O4P
• Molecular Weight: 704.77 g/mol
• Exact Mass: 704.30
• IUPAC Name: N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3[nH]c(-c4cccc(P(C)(C)=O)c4)nc3-c3ccc4ccoc4c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C38H41N8O4P/c1-8-34(47)40-29-22-30(33(49-5)23-31(29)46(4)18-17-45(2)3)42-38-39-16-14-28(41-38)36-35(25-13-12-24-15-19-50-32(24)21-25)43-37(44-36)26-10-9-11-27(20-26)51(6,7)48/h8-16,19-23H,1,17-18H2,2-7H3,(H,40,47)(H,43,44)(H,39,41,42)
• InChIKey: PXVDHUDUMBYDIS-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 141.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.77
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 155152322) is N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3[nH]c(-c4cccc(P(C)(C)=O)c4)nc3-c3ccc4ccoc4c3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is PXVDHUDUMBYDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N8O4P/c1-8-34(47)40-29-22-30(33(49-5)23-31(29)46(4)18-17-45(2)3)42-38-39-16-14-28(41-38)36-35(25-13-12-24-15-19-50-32(24)21-25)43-37(44-36)26-10-9-11-27(20-26)51(6,7)48/h8-16,19-23H,1,17-18H2,2-7H3,(H,40,47)(H,43,44)(H,39,41,42).

What are the key properties of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 704.77 g/mol, XLogP of 7.07, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155152322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).