N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C28H33FN8O3 — CID 126670502

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 126670502) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 126670502
• Molecular Formula: C28H33FN8O3
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.27
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(CC)c4cc(F)ccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H33FN8O3/c1-7-26(38)31-19-16-20(24(40-6)17-22(19)35(5)14-13-34(3)4)32-27-30-12-11-25(33-27)37-21-10-9-18(29)15-23(21)36(8-2)28(37)39/h7,9-12,15-17H,1,8,13-14H2,2-6H3,(H,31,38)(H,30,32,33)
• InChIKey: QOGUUJHIOZXDDE-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 109.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
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 N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 126670502) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(CC)c4cc(F)ccc43)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is QOGUUJHIOZXDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O3/c1-7-26(38)31-19-16-20(24(40-6)17-22(19)35(5)14-13-34(3)4)32-27-30-12-11-25(33-27)37-21-10-9-18(29)15-23(21)36(8-2)28(37)39/h7,9-12,15-17H,1,8,13-14H2,2-6H3,(H,31,38)(H,30,32,33).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 548.62 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 126670502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).