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

C22H17BrFN5O3 — CID 69033925

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

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-hydroxyethyl)carbamate (PubChem CID 69033925) has the molecular formula C22H17BrFN5O3 and a molecular weight of 498.31 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-hydroxyethyl)carbamate
• PubChem CID: 69033925
• Molecular Formula: C22H17BrFN5O3
• Molecular Weight: 498.31 g/mol
• Exact Mass: 497.05
• IUPAC Name: [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-hydroxyethyl)carbamate
• SMILES: O=C(NCCO)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
• InChI: InChI=1S/C22H17BrFN5O3/c23-18-4-2-1-3-16(18)17-11-13-12-26-21(27-15-7-5-14(24)6-8-15)29-19(13)28-20(17)32-22(31)25-9-10-30/h1-8,11-12,30H,9-10H2,(H,25,31)(H,26,27,28,29)
• InChIKey: ZUVTUYIJEZQAFZ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 109.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.31
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-hydroxyethyl)carbamate (CID 69033925) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-hydroxyethyl)carbamate.

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

The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-hydroxyethyl)carbamate is O=C(NCCO)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-hydroxyethyl)carbamate?

The InChIKey is ZUVTUYIJEZQAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN5O3/c23-18-4-2-1-3-16(18)17-11-13-12-26-21(27-15-7-5-14(24)6-8-15)29-19(13)28-20(17)32-22(31)25-9-10-30/h1-8,11-12,30H,9-10H2,(H,25,31)(H,26,27,28,29).

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

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-hydroxyethyl)carbamate has a molecular weight of 498.31 g/mol, XLogP of 4.42, 6 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-hydroxyethyl)carbamate is sourced from PubChem (CID 69033925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).