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

C33H37FN8O4 — CID 155147075

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

2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[4-[4-(5-fluoro-1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155147075) has the molecular formula C33H37FN8O4 and a molecular weight of 628.71 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[4-[4-(5-fluoro-1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[4-[4-(5-fluoro-1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155147075
• Molecular Formula: C33H37FN8O4
• Molecular Weight: 628.71 g/mol
• Exact Mass: 628.29
• IUPAC Name: 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[4-[4-(5-fluoro-1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=C(C(=O)Nc1ccc(OC)c(Nc2nccc(-c3[nH]c(CCCO)nc3-c3cc4occc4cc3F)n2)c1)N(C)CCN(C)C
• InChI: InChI=1S/C33H37FN8O4/c1-20(42(4)14-13-41(2)3)32(44)36-22-8-9-27(45-5)26(18-22)38-33-35-12-10-25(37-33)31-30(39-29(40-31)7-6-15-43)23-19-28-21(11-16-46-28)17-24(23)34/h8-12,16-19,43H,1,6-7,13-15H2,2-5H3,(H,36,44)(H,39,40)(H,35,37,38)
• InChIKey: GPUNKZUEFGLOHO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 144.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.71
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[4-[4-(5-fluoro-1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155147075) is 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[4-[4-(5-fluoro-1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[4-[4-(5-fluoro-1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=C(C(=O)Nc1ccc(OC)c(Nc2nccc(-c3[nH]c(CCCO)nc3-c3cc4occc4cc3F)n2)c1)N(C)CCN(C)C.

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

The InChIKey is GPUNKZUEFGLOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN8O4/c1-20(42(4)14-13-41(2)3)32(44)36-22-8-9-27(45-5)26(18-22)38-33-35-12-10-25(37-33)31-30(39-29(40-31)7-6-15-43)23-19-28-21(11-16-46-28)17-24(23)34/h8-12,16-19,43H,1,6-7,13-15H2,2-5H3,(H,36,44)(H,39,40)(H,35,37,38).

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

2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[4-[4-(5-fluoro-1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 628.71 g/mol, XLogP of 5.04, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[4-[4-(5-fluoro-1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155147075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).