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

C25H19BrFN7O2 — CID 69033922

IUPAC[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate
SMILESO=C(NCCc1cnc[nH]1)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C25H19BrFN7O2/c26-21-4-2-1-3-19(21)20-11-15-12-30-24(32-17-7-5-16(27)6-8-17)34-22(15)33-23(20)36-25(35)29-10-9-18-13-28-14-31-18/h1-8,11-14H,9-10H2,(H,28,31)(H,29,35)(H,30,32,33,34)
InChIKeyUKTGXLLXVSJDLB-UHFFFAOYSA-N
MW548.38 g/mol
LogP5.39
Rot. Bonds7

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

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate (PubChem CID 69033922) has the molecular formula C25H19BrFN7O2 and a molecular weight of 548.38 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate
PubChem CID69033922
Molecular FormulaC25H19BrFN7O2
Molecular Weight548.38 g/mol
Exact Mass547.08
IUPAC Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate
SMILESO=C(NCCc1cnc[nH]1)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C25H19BrFN7O2/c26-21-4-2-1-3-19(21)20-11-15-12-30-24(32-17-7-5-16(27)6-8-17)34-22(15)33-23(20)36-25(35)29-10-9-18-13-28-14-31-18/h1-8,11-14H,9-10H2,(H,28,31)(H,29,35)(H,30,32,33,34)
InChIKeyUKTGXLLXVSJDLB-UHFFFAOYSA-N
XLogP5.39
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.38
LogP ≤ 55.39
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-(1H-imidazol-5-yl)ethyl]carbamate?
The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate (CID 69033922) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate.
What is the SMILES notation for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate?
The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate is O=C(NCCc1cnc[nH]1)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-(1H-imidazol-5-yl)ethyl]carbamate?
The InChIKey is UKTGXLLXVSJDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrFN7O2/c26-21-4-2-1-3-19(21)20-11-15-12-30-24(32-17-7-5-16(27)6-8-17)34-22(15)33-23(20)36-25(35)29-10-9-18-13-28-14-31-18/h1-8,11-14H,9-10H2,(H,28,31)(H,29,35)(H,30,32,33,34).
What are the key properties of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate?
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate has a molecular weight of 548.38 g/mol, XLogP of 5.39, 7 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-(1H-imidazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 69033922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).