(E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide

C29H31F3N6O3 — CID 121404150

About (E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide

(E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide (PubChem CID 121404150) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is (E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide
• PubChem CID: 121404150
• Molecular Formula: C29H31F3N6O3
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.24
• IUPAC Name: (E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide
• SMILES: COc1cc(OCCN(C)C)c(NC(=O)/C=C/C(F)(F)F)cc1Nc1nccc(-c2c(C)n(C)c3ccccc23)n1
• InChI: InChI=1S/C29H31F3N6O3/c1-18-27(19-8-6-7-9-23(19)38(18)4)20-11-13-33-28(35-20)36-21-16-22(34-26(39)10-12-29(30,31)32)25(17-24(21)40-5)41-15-14-37(2)3/h6-13,16-17H,14-15H2,1-5H3,(H,34,39)(H,33,35,36)/b12-10+
• InChIKey: OKVLBNZELXLQEW-ZRDIBKRKSA-N
• XLogP: 5.69
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide?

The IUPAC name of (E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide (CID 121404150) is (E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide.

What is the SMILES notation for (E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide?

The canonical SMILES for (E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide is COc1cc(OCCN(C)C)c(NC(=O)/C=C/C(F)(F)F)cc1Nc1nccc(-c2c(C)n(C)c3ccccc23)n1.

What is the InChIKey of (E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide?

The InChIKey is OKVLBNZELXLQEW-ZRDIBKRKSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-18-27(19-8-6-7-9-23(19)38(18)4)20-11-13-33-28(35-20)36-21-16-22(34-26(39)10-12-29(30,31)32)25(17-24(21)40-5)41-15-14-37(2)3/h6-13,16-17H,14-15H2,1-5H3,(H,34,39)(H,33,35,36)/b12-10+.

What are the key properties of (E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide?

(E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide has a molecular weight of 568.60 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 121404150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).