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

C22H18BrFN6O4S — CID 69033200

IUPAC[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-sulfamoylethyl)carbamate
SMILESNS(=O)(=O)CCNC(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C22H18BrFN6O4S/c23-18-4-2-1-3-16(18)17-11-13-12-27-21(28-15-7-5-14(24)6-8-15)30-19(13)29-20(17)34-22(31)26-9-10-35(25,32)33/h1-8,11-12H,9-10H2,(H,26,31)(H2,25,32,33)(H,27,28,29,30)
InChIKeyFUXHPHFKCMAQNY-UHFFFAOYSA-N
MW561.39 g/mol
LogP3.71
Rot. Bonds7

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

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-sulfamoylethyl)carbamate (PubChem CID 69033200) has the molecular formula C22H18BrFN6O4S and a molecular weight of 561.39 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-sulfamoylethyl)carbamate.

Molecular Properties

Compound Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-sulfamoylethyl)carbamate
PubChem CID69033200
Molecular FormulaC22H18BrFN6O4S
Molecular Weight561.39 g/mol
Exact Mass560.03
IUPAC Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-sulfamoylethyl)carbamate
SMILESNS(=O)(=O)CCNC(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C22H18BrFN6O4S/c23-18-4-2-1-3-16(18)17-11-13-12-27-21(28-15-7-5-14(24)6-8-15)30-19(13)29-20(17)34-22(31)26-9-10-35(25,32)33/h1-8,11-12H,9-10H2,(H,26,31)(H2,25,32,33)(H,27,28,29,30)
InChIKeyFUXHPHFKCMAQNY-UHFFFAOYSA-N
XLogP3.71
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.39
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-sulfamoylethyl)carbamate?
The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-sulfamoylethyl)carbamate (CID 69033200) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-sulfamoylethyl)carbamate.
What is the SMILES notation for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-sulfamoylethyl)carbamate?
The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-sulfamoylethyl)carbamate is NS(=O)(=O)CCNC(=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-sulfamoylethyl)carbamate?
The InChIKey is FUXHPHFKCMAQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN6O4S/c23-18-4-2-1-3-16(18)17-11-13-12-27-21(28-15-7-5-14(24)6-8-15)30-19(13)29-20(17)34-22(31)26-9-10-35(25,32)33/h1-8,11-12H,9-10H2,(H,26,31)(H2,25,32,33)(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-sulfamoylethyl)carbamate?
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-sulfamoylethyl)carbamate has a molecular weight of 561.39 g/mol, XLogP of 3.71, 7 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-sulfamoylethyl)carbamate is sourced from PubChem (CID 69033200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).