N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide

C26H28FN5O3 — CID 155232269

About N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide

N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide (PubChem CID 155232269) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
• PubChem CID: 155232269
• Molecular Formula: C26H28FN5O3
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.22
• IUPAC Name: N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
• SMILES: CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCCO)c4ccccc34)n2)c(OC)cc1F
• InChI: InChI=1S/C26H28FN5O3/c1-3-25(34)29-21-15-22(24(35-2)14-19(21)27)31-26-28-11-10-20(30-26)18-16-32(12-6-7-13-33)23-9-5-4-8-17(18)23/h4-5,8-11,14-16,33H,3,6-7,12-13H2,1-2H3,(H,29,34)(H,28,30,31)
• InChIKey: PSIIKBIIAUKKFT-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?

The IUPAC name of N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide (CID 155232269) is N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide.

What is the SMILES notation for N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?

The canonical SMILES for N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide is CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCCO)c4ccccc34)n2)c(OC)cc1F.

What is the InChIKey of N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?

The InChIKey is PSIIKBIIAUKKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-3-25(34)29-21-15-22(24(35-2)14-19(21)27)31-26-28-11-10-20(30-26)18-16-32(12-6-7-13-33)23-9-5-4-8-17(18)23/h4-5,8-11,14-16,33H,3,6-7,12-13H2,1-2H3,(H,29,34)(H,28,30,31).

What are the key properties of N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?

N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide has a molecular weight of 477.54 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide is sourced from PubChem (CID 155232269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).