N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C28H32N6O3 — CID 121404184

About N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 121404184) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 121404184
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC)cc1OCCN(C)C
• InChI: InChI=1S/C28H32N6O3/c1-6-27(35)30-22-16-23(25(36-7-2)17-26(22)37-15-14-33(3)4)32-28-29-13-12-21(31-28)20-18-34(5)24-11-9-8-10-19(20)24/h6,8-13,16-18H,1,7,14-15H2,2-5H3,(H,30,35)(H,29,31,32)
• InChIKey: OVSYXFJVRRIJGO-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.84
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 N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 121404184) is N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC)cc1OCCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is OVSYXFJVRRIJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-6-27(35)30-22-16-23(25(36-7-2)17-26(22)37-15-14-33(3)4)32-28-29-13-12-21(31-28)20-18-34(5)24-11-9-8-10-19(20)24/h6,8-13,16-18H,1,7,14-15H2,2-5H3,(H,30,35)(H,29,31,32).

What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 500.60 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 121404184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).