[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate

C25H24BrFN6O2 — CID 69033206

IUPAC[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
SMILESCN(C)CCN(C)C(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C25H24BrFN6O2/c1-32(2)12-13-33(3)25(34)35-23-20(19-6-4-5-7-21(19)26)14-16-15-28-24(31-22(16)30-23)29-18-10-8-17(27)9-11-18/h4-11,14-15H,12-13H2,1-3H3,(H,28,29,30,31)
InChIKeyXXVBURZCJHBXIR-UHFFFAOYSA-N
MW539.41 g/mol
LogP5.33
Rot. Bonds7

About [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate (PubChem CID 69033206) has the molecular formula C25H24BrFN6O2 and a molecular weight of 539.41 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
PubChem CID69033206
Molecular FormulaC25H24BrFN6O2
Molecular Weight539.41 g/mol
Exact Mass538.11
IUPAC Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
SMILESCN(C)CCN(C)C(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C25H24BrFN6O2/c1-32(2)12-13-33(3)25(34)35-23-20(19-6-4-5-7-21(19)26)14-16-15-28-24(31-22(16)30-23)29-18-10-8-17(27)9-11-18/h4-11,14-15H,12-13H2,1-3H3,(H,28,29,30,31)
InChIKeyXXVBURZCJHBXIR-UHFFFAOYSA-N
XLogP5.33
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.41
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-Bromophenyl)-2-(4-methoxyphenyl)-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine-6-carboxamide
CID 53147143
N-(3-Bromophenyl)-2-(4-methoxyphenyl)-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine-6-carboxamide
CID 53147147
N-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53103893
2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 66823542
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(methylamino)propyl]carbamate
CID 69032783
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(dimethylamino)propyl]carbamate
CID 69032844
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-sulfamoylethyl)carbamate
CID 69033200
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)propyl]carbamate
CID 69033202
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate
CID 69033678
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-morpholin-4-ylpropyl)carbamate
CID 69033697
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-morpholin-4-ylethyl)carbamate
CID 69033843
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-methylsulfinylethyl)carbamate
CID 69033877

Frequently Asked Questions

What is the IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate (CID 69033206) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate.
What is the SMILES notation for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate is CN(C)CCN(C)C(=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-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The InChIKey is XXVBURZCJHBXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrFN6O2/c1-32(2)12-13-33(3)25(34)35-23-20(19-6-4-5-7-21(19)26)14-16-15-28-24(31-22(16)30-23)29-18-10-8-17(27)9-11-18/h4-11,14-15H,12-13H2,1-3H3,(H,28,29,30,31).
What are the key properties of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate has a molecular weight of 539.41 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 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-(dimethylamino)ethyl]-N-methylcarbamate is sourced from PubChem (CID 69033206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).