[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(4-carbamoyl-1H-pyrazol-5-yl)carbamate

C24H16BrFN8O3 — CID 69033838

IUPAC[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(4-carbamoyl-1H-pyrazol-5-yl)carbamate
SMILESNC(=O)c1cn[nH]c1NC(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C24H16BrFN8O3/c25-18-4-2-1-3-15(18)16-9-12-10-28-23(30-14-7-5-13(26)6-8-14)32-20(12)31-22(16)37-24(36)33-21-17(19(27)35)11-29-34-21/h1-11H,(H2,27,35)(H,28,30,31,32)(H2,29,33,34,36)
InChIKeyGMLPVUWILCWHFM-UHFFFAOYSA-N
MW563.35 g/mol
LogP4.77
Rot. Bonds6

About [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(4-carbamoyl-1H-pyrazol-5-yl)carbamate

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(4-carbamoyl-1H-pyrazol-5-yl)carbamate (PubChem CID 69033838) has the molecular formula C24H16BrFN8O3 and a molecular weight of 563.35 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(4-carbamoyl-1H-pyrazol-5-yl)carbamate.

Molecular Properties

Compound Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(4-carbamoyl-1H-pyrazol-5-yl)carbamate
PubChem CID69033838
Molecular FormulaC24H16BrFN8O3
Molecular Weight563.35 g/mol
Exact Mass562.05
IUPAC Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(4-carbamoyl-1H-pyrazol-5-yl)carbamate
SMILESNC(=O)c1cn[nH]c1NC(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C24H16BrFN8O3/c25-18-4-2-1-3-15(18)16-9-12-10-28-23(30-14-7-5-13(26)6-8-14)32-20(12)31-22(16)37-24(36)33-21-17(19(27)35)11-29-34-21/h1-11H,(H2,27,35)(H,28,30,31,32)(H2,29,33,34,36)
InChIKeyGMLPVUWILCWHFM-UHFFFAOYSA-N
XLogP4.77
TPSA160.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.35
LogP ≤ 54.77
H-Bond Donors ≤ 54
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-(4-carbamoyl-1H-pyrazol-5-yl)carbamate?
The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(4-carbamoyl-1H-pyrazol-5-yl)carbamate (CID 69033838) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(4-carbamoyl-1H-pyrazol-5-yl)carbamate.
What is the SMILES notation for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(4-carbamoyl-1H-pyrazol-5-yl)carbamate?
The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(4-carbamoyl-1H-pyrazol-5-yl)carbamate is NC(=O)c1cn[nH]c1NC(=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-(4-carbamoyl-1H-pyrazol-5-yl)carbamate?
The InChIKey is GMLPVUWILCWHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrFN8O3/c25-18-4-2-1-3-15(18)16-9-12-10-28-23(30-14-7-5-13(26)6-8-14)32-20(12)31-22(16)37-24(36)33-21-17(19(27)35)11-29-34-21/h1-11H,(H2,27,35)(H,28,30,31,32)(H2,29,33,34,36).
What are the key properties of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(4-carbamoyl-1H-pyrazol-5-yl)carbamate?
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(4-carbamoyl-1H-pyrazol-5-yl)carbamate has a molecular weight of 563.35 g/mol, XLogP of 4.77, 6 rotatable bonds, 4 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-(4-carbamoyl-1H-pyrazol-5-yl)carbamate is sourced from PubChem (CID 69033838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).