5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one

C21H21BrN5OP — CID 172622573

IUPAC5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(Nc3ncc(Br)c(Nc4ccccc4P(C)C)n3)ccc21
InChIInChI=1S/C21H21BrN5OP/c1-27-17-9-8-14(10-13(17)11-19(27)28)24-21-23-12-15(22)20(26-21)25-16-6-4-5-7-18(16)29(2)3/h4-10,12H,11H2,1-3H3,(H2,23,24,25,26)
InChIKeyKQWZABIZZQJKEK-UHFFFAOYSA-N
MW470.31 g/mol
LogP4.61
Rot. Bonds5

About 5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one

5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one (PubChem CID 172622573) has the molecular formula C21H21BrN5OP and a molecular weight of 470.31 g/mol. Its IUPAC name is 5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one
PubChem CID172622573
Molecular FormulaC21H21BrN5OP
Molecular Weight470.31 g/mol
Exact Mass469.07
IUPAC Name5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(Nc3ncc(Br)c(Nc4ccccc4P(C)C)n3)ccc21
InChIInChI=1S/C21H21BrN5OP/c1-27-17-9-8-14(10-13(17)11-19(27)28)24-21-23-12-15(22)20(26-21)25-16-6-4-5-7-18(16)29(2)3/h4-10,12H,11H2,1-3H3,(H2,23,24,25,26)
InChIKeyKQWZABIZZQJKEK-UHFFFAOYSA-N
XLogP4.61
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175758109
7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one
CID 172622670
4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine
CID 142373173
5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine
CID 162715782
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide
CID 25157323
7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 66830053
5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine
CID 90066079
5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(1H-indol-6-yl)pyrimidine-2,4-diamine
CID 175544803
4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine
CID 175584774
5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine
CID 155005303
4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methylindazol-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175899030
3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one
CID 90225341

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one (CID 172622573) is 5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(Nc3ncc(Br)c(Nc4ccccc4P(C)C)n3)ccc21.
What is the InChIKey of 5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one?
The InChIKey is KQWZABIZZQJKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN5OP/c1-27-17-9-8-14(10-13(17)11-19(27)28)24-21-23-12-15(22)20(26-21)25-16-6-4-5-7-18(16)29(2)3/h4-10,12H,11H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one?
5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one has a molecular weight of 470.31 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 172622573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).