6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide

C23H20BrN5O3S — CID 11318463

IUPAC6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCS(=O)c1cccc(Nc2ncc3cc(-c4ccccc4Br)c(C(=O)NCCO)nc3n2)c1
InChIInChI=1S/C23H20BrN5O3S/c1-33(32)16-6-4-5-15(12-16)27-23-26-13-14-11-18(17-7-2-3-8-19(17)24)20(28-21(14)29-23)22(31)25-9-10-30/h2-8,11-13,30H,9-10H2,1H3,(H,25,31)(H,26,27,28,29)
InChIKeyQWXVWRASHVYUFB-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.66
Rot. Bonds7

About 6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide

6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide (PubChem CID 11318463) has the molecular formula C23H20BrN5O3S and a molecular weight of 526.42 g/mol. Its IUPAC name is 6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide
PubChem CID11318463
Molecular FormulaC23H20BrN5O3S
Molecular Weight526.42 g/mol
Exact Mass525.05
IUPAC Name6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCS(=O)c1cccc(Nc2ncc3cc(-c4ccccc4Br)c(C(=O)NCCO)nc3n2)c1
InChIInChI=1S/C23H20BrN5O3S/c1-33(32)16-6-4-5-15(12-16)27-23-26-13-14-11-18(17-7-2-3-8-19(17)24)20(28-21(14)29-23)22(31)25-9-10-30/h2-8,11-13,30H,9-10H2,1H3,(H,25,31)(H,26,27,28,29)
InChIKeyQWXVWRASHVYUFB-UHFFFAOYSA-N
XLogP3.66
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-acetamidoanilino)-N-[2-(methylamino)ethyl]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidine-7-carboxamide
CID 11561848
6-(2-bromophenyl)-N-[2-(dimethylamino)-2-oxoethyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide
CID 11489332
6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide
CID 90963952
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-hydroxyethyl)carbamate
CID 69033925
6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide
CID 11466925
6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide
CID 11444441
6-(2-bromophenyl)-N-[1-(dimethylamino)propan-2-yl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide
CID 11283858
6-(2-bromophenyl)-2-(4-fluoroanilino)-N-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-7-carboxamide
CID 69033081
1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)urea
CID 111426589
6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile
CID 11408600
[6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate
CID 69034386
N-(2-hydroxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
CID 25246908

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide (CID 11318463) is 6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide is CS(=O)c1cccc(Nc2ncc3cc(-c4ccccc4Br)c(C(=O)NCCO)nc3n2)c1.
What is the InChIKey of 6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is QWXVWRASHVYUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O3S/c1-33(32)16-6-4-5-15(12-16)27-23-26-13-14-11-18(17-7-2-3-8-19(17)24)20(28-21(14)29-23)22(31)25-9-10-30/h2-8,11-13,30H,9-10H2,1H3,(H,25,31)(H,26,27,28,29).
What are the key properties of 6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide?
6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 526.42 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-N-(2-hydroxyethyl)-2-(3-methylsulfinylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 11318463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).