N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C41H59FN8O4Si — CID 154633058

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 154633058) has the molecular formula C41H59FN8O4Si and a molecular weight of 775.06 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 154633058
• Molecular Formula: C41H59FN8O4Si
• Molecular Weight: 775.06 g/mol
• Exact Mass: 774.44
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3c(-c4ccc(F)cc4)nc(CCO[Si](C(C)C)(C(C)C)C(C)C)n3COC)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C41H59FN8O4Si/c1-13-38(51)44-33-24-34(36(53-12)25-35(33)49(10)22-21-48(8)9)46-41-43-20-18-32(45-41)40-39(30-14-16-31(42)17-15-30)47-37(50(40)26-52-11)19-23-54-55(27(2)3,28(4)5)29(6)7/h13-18,20,24-25,27-29H,1,19,21-23,26H2,2-12H3,(H,44,51)(H,43,45,46)
• InChIKey: UWBOGCUVZYCQEM-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 118.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.06
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 154633058) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c(-c4ccc(F)cc4)nc(CCO[Si](C(C)C)(C(C)C)C(C)C)n3COC)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is UWBOGCUVZYCQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59FN8O4Si/c1-13-38(51)44-33-24-34(36(53-12)25-35(33)49(10)22-21-48(8)9)46-41-43-20-18-32(45-41)40-39(30-14-16-31(42)17-15-30)47-37(50(40)26-52-11)19-23-54-55(27(2)3,28(4)5)29(6)7/h13-18,20,24-25,27-29H,1,19,21-23,26H2,2-12H3,(H,44,51)(H,43,45,46).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 775.06 g/mol, XLogP of 8.36, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 154633058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).