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

C24H21BrFN7O3 — CID 69035073

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

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[2-(dimethylamino)acetyl]amino]carbamate (PubChem CID 69035073) has the molecular formula C24H21BrFN7O3 and a molecular weight of 554.38 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[2-(dimethylamino)acetyl]amino]carbamate.

Molecular Properties

• Compound Name: [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[2-(dimethylamino)acetyl]amino]carbamate
• PubChem CID: 69035073
• Molecular Formula: C24H21BrFN7O3
• Molecular Weight: 554.38 g/mol
• Exact Mass: 553.09
• IUPAC Name: [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[2-(dimethylamino)acetyl]amino]carbamate
• SMILES: CN(C)CC(=O)NNC(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
• InChI: InChI=1S/C24H21BrFN7O3/c1-33(2)13-20(34)31-32-24(35)36-22-18(17-5-3-4-6-19(17)25)11-14-12-27-23(30-21(14)29-22)28-16-9-7-15(26)8-10-16/h3-12H,13H2,1-2H3,(H,31,34)(H,32,35)(H,27,28,29,30)
• InChIKey: AYHMNYIJJLOIEP-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.38
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(dimethylamino)acetyl]amino]carbamate?

The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[2-(dimethylamino)acetyl]amino]carbamate (CID 69035073) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[2-(dimethylamino)acetyl]amino]carbamate.

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

The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[2-(dimethylamino)acetyl]amino]carbamate is CN(C)CC(=O)NNC(=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-(dimethylamino)acetyl]amino]carbamate?

The InChIKey is AYHMNYIJJLOIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN7O3/c1-33(2)13-20(34)31-32-24(35)36-22-18(17-5-3-4-6-19(17)25)11-14-12-27-23(30-21(14)29-22)28-16-9-7-15(26)8-10-16/h3-12H,13H2,1-2H3,(H,31,34)(H,32,35)(H,27,28,29,30).

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

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[2-(dimethylamino)acetyl]amino]carbamate has a molecular weight of 554.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-(dimethylamino)acetyl]amino]carbamate is sourced from PubChem (CID 69035073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).