[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate

C24H20BrFN6O3 — CID 69033678

About [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate (PubChem CID 69033678) has the molecular formula C24H20BrFN6O3 and a molecular weight of 539.37 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate.

Molecular Properties

• Compound Name: [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate
• PubChem CID: 69033678
• Molecular Formula: C24H20BrFN6O3
• Molecular Weight: 539.37 g/mol
• Exact Mass: 538.08
• IUPAC Name: [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate
• SMILES: CC(=O)NCCNC(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
• InChI: InChI=1S/C24H20BrFN6O3/c1-14(33)27-10-11-28-24(34)35-22-19(18-4-2-3-5-20(18)25)12-15-13-29-23(32-21(15)31-22)30-17-8-6-16(26)7-9-17/h2-9,12-13H,10-11H2,1H3,(H,27,33)(H,28,34)(H,29,30,31,32)
• InChIKey: CKXBJKZOVRYNGW-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.37
LogP ≤ 5	4.56
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 [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate?

The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate (CID 69033678) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate.

What is the SMILES notation for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate?

The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate is CC(=O)NCCNC(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br.

What is the InChIKey of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate?

The InChIKey is CKXBJKZOVRYNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN6O3/c1-14(33)27-10-11-28-24(34)35-22-19(18-4-2-3-5-20(18)25)12-15-13-29-23(32-21(15)31-22)30-17-8-6-16(26)7-9-17/h2-9,12-13H,10-11H2,1H3,(H,27,33)(H,28,34)(H,29,30,31,32).

What are the key properties of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate?

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate has a molecular weight of 539.37 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate is sourced from PubChem (CID 69033678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).