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

C23H15BrFN7O2 — CID 69088873

IUPAC[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(1H-pyrazol-5-yl)carbamate
SMILESO=C(Nc1ccn[nH]1)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C23H15BrFN7O2/c24-18-4-2-1-3-16(18)17-11-13-12-26-22(28-15-7-5-14(25)6-8-15)31-20(13)30-21(17)34-23(33)29-19-9-10-27-32-19/h1-12H,(H,26,28,30,31)(H2,27,29,32,33)
InChIKeyQJWNAQOTRAXOAQ-UHFFFAOYSA-N
MW520.32 g/mol
LogP5.67
Rot. Bonds5

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

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(1H-pyrazol-5-yl)carbamate (PubChem CID 69088873) has the molecular formula C23H15BrFN7O2 and a molecular weight of 520.32 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(1H-pyrazol-5-yl)carbamate.

Molecular Properties

Compound Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(1H-pyrazol-5-yl)carbamate
PubChem CID69088873
Molecular FormulaC23H15BrFN7O2
Molecular Weight520.32 g/mol
Exact Mass519.05
IUPAC Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(1H-pyrazol-5-yl)carbamate
SMILESO=C(Nc1ccn[nH]1)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C23H15BrFN7O2/c24-18-4-2-1-3-16(18)17-11-13-12-26-22(28-15-7-5-14(25)6-8-15)31-20(13)30-21(17)34-23(33)29-19-9-10-27-32-19/h1-12H,(H,26,28,30,31)(H2,27,29,32,33)
InChIKeyQJWNAQOTRAXOAQ-UHFFFAOYSA-N
XLogP5.67
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.32
LogP ≤ 55.67
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-(1H-pyrazol-5-yl)carbamate?
The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(1H-pyrazol-5-yl)carbamate (CID 69088873) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(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-(1H-pyrazol-5-yl)carbamate?
The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(1H-pyrazol-5-yl)carbamate is O=C(Nc1ccn[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-(1H-pyrazol-5-yl)carbamate?
The InChIKey is QJWNAQOTRAXOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrFN7O2/c24-18-4-2-1-3-16(18)17-11-13-12-26-22(28-15-7-5-14(25)6-8-15)31-20(13)30-21(17)34-23(33)29-19-9-10-27-32-19/h1-12H,(H,26,28,30,31)(H2,27,29,32,33).
What are the key properties of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(1H-pyrazol-5-yl)carbamate?
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(1H-pyrazol-5-yl)carbamate has a molecular weight of 520.32 g/mol, XLogP of 5.67, 5 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-(1H-pyrazol-5-yl)carbamate is sourced from PubChem (CID 69088873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).