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

C22H17BrFN5O3 — CID 69033925

IUPAC[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESO=C(NCCO)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=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)
InChIKeyZUVTUYIJEZQAFZ-UHFFFAOYSA-N
MW498.31 g/mol
LogP4.42
Rot. Bonds6

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 CID69033925
Molecular FormulaC22H17BrFN5O3
Molecular Weight498.31 g/mol
Exact Mass497.05
IUPAC Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESO=C(NCCO)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=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)
InChIKeyZUVTUYIJEZQAFZ-UHFFFAOYSA-N
XLogP4.42
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-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).