6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid

C20H12BrFN4O2 — CID 21075451

IUPAC6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C20H12BrFN4O2/c21-16-4-2-1-3-14(16)15-9-11-10-23-20(24-13-7-5-12(22)6-8-13)26-18(11)25-17(15)19(27)28/h1-10H,(H,27,28)(H,23,24,25,26)
InChIKeyGMBQPNQUPKDATF-UHFFFAOYSA-N
MW439.24 g/mol
LogP5.04
Rot. Bonds4

About 6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid

6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 21075451) has the molecular formula C20H12BrFN4O2 and a molecular weight of 439.24 g/mol. Its IUPAC name is 6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid
PubChem CID21075451
Molecular FormulaC20H12BrFN4O2
Molecular Weight439.24 g/mol
Exact Mass438.01
IUPAC Name6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C20H12BrFN4O2/c21-16-4-2-1-3-14(16)15-9-11-10-23-20(24-13-7-5-12(22)6-8-13)26-18(11)25-17(15)19(27)28/h1-10H,(H,27,28)(H,23,24,25,26)
InChIKeyGMBQPNQUPKDATF-UHFFFAOYSA-N
XLogP5.04
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.24
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid (CID 21075451) is 6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid is O=C(O)c1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br.
What is the InChIKey of 6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid?
The InChIKey is GMBQPNQUPKDATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrFN4O2/c21-16-4-2-1-3-14(16)15-9-11-10-23-20(24-13-7-5-12(22)6-8-13)26-18(11)25-17(15)19(27)28/h1-10H,(H,27,28)(H,23,24,25,26).
What are the key properties of 6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid?
6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 439.24 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 21075451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).