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

C28H31FN6O3 — CID 121404136

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

N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide (PubChem CID 121404136) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide
• PubChem CID: 121404136
• Molecular Formula: C28H31FN6O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1cc(Nc2nccc(-c3c(C)n(C)c4ccccc34)n2)c(OC)cc1OCCN(C)C
• InChI: InChI=1S/C28H31FN6O3/c1-17(29)27(36)31-22-15-21(24(37-6)16-25(22)38-14-13-34(3)4)33-28-30-12-11-20(32-28)26-18(2)35(5)23-10-8-7-9-19(23)26/h7-12,15-16H,1,13-14H2,2-6H3,(H,31,36)(H,30,32,33)
• InChIKey: NANMGAKYTKHWIC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	5.06
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]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide (CID 121404136) is N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cc(Nc2nccc(-c3c(C)n(C)c4ccccc34)n2)c(OC)cc1OCCN(C)C.

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

The InChIKey is NANMGAKYTKHWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-17(29)27(36)31-22-15-21(24(37-6)16-25(22)38-14-13-34(3)4)33-28-30-12-11-20(32-28)26-18(2)35(5)23-10-8-7-9-19(23)26/h7-12,15-16H,1,13-14H2,2-6H3,(H,31,36)(H,30,32,33).

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

N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide has a molecular weight of 518.59 g/mol, XLogP of 5.06, 10 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]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 121404136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).