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

C23H19BrFN5O3S — CID 69033877

IUPAC[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-methylsulfinylethyl)carbamate
SMILESCS(=O)CCNC(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C23H19BrFN5O3S/c1-34(32)11-10-26-23(31)33-21-18(17-4-2-3-5-19(17)24)12-14-13-27-22(30-20(14)29-21)28-16-8-6-15(25)7-9-16/h2-9,12-13H,10-11H2,1H3,(H,26,31)(H,27,28,29,30)
InChIKeyOEHIPNLNNGIISA-UHFFFAOYSA-N
MW544.41 g/mol
LogP4.80
Rot. Bonds7

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

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-methylsulfinylethyl)carbamate (PubChem CID 69033877) has the molecular formula C23H19BrFN5O3S and a molecular weight of 544.41 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-methylsulfinylethyl)carbamate.

Molecular Properties

Compound Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-methylsulfinylethyl)carbamate
PubChem CID69033877
Molecular FormulaC23H19BrFN5O3S
Molecular Weight544.41 g/mol
Exact Mass543.04
IUPAC Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-methylsulfinylethyl)carbamate
SMILESCS(=O)CCNC(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C23H19BrFN5O3S/c1-34(32)11-10-26-23(31)33-21-18(17-4-2-3-5-19(17)24)12-14-13-27-22(30-20(14)29-21)28-16-8-6-15(25)7-9-16/h2-9,12-13H,10-11H2,1H3,(H,26,31)(H,27,28,29,30)
InChIKeyOEHIPNLNNGIISA-UHFFFAOYSA-N
XLogP4.80
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.41
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-methylsulfinylethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-methylsulfinylethyl)carbamate?
The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-methylsulfinylethyl)carbamate (CID 69033877) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-methylsulfinylethyl)carbamate.
What is the SMILES notation for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-methylsulfinylethyl)carbamate?
The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-methylsulfinylethyl)carbamate is CS(=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-methylsulfinylethyl)carbamate?
The InChIKey is OEHIPNLNNGIISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN5O3S/c1-34(32)11-10-26-23(31)33-21-18(17-4-2-3-5-19(17)24)12-14-13-27-22(30-20(14)29-21)28-16-8-6-15(25)7-9-16/h2-9,12-13H,10-11H2,1H3,(H,26,31)(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-methylsulfinylethyl)carbamate?
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-methylsulfinylethyl)carbamate has a molecular weight of 544.41 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 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-methylsulfinylethyl)carbamate is sourced from PubChem (CID 69033877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).