2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide

C20H17BrN6O — CID 118908074

IUPAC2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3[nH]ccc3c2)ncc1Br
InChIInChI=1S/C20H17BrN6O/c1-22-19(28)14-4-2-3-5-17(14)26-18-15(21)11-24-20(27-18)25-13-6-7-16-12(10-13)8-9-23-16/h2-11,23H,1H3,(H,22,28)(H2,24,25,26,27)
InChIKeyADXJHJXNPFKOMV-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.57
Rot. Bonds5

About 2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 118908074) has the molecular formula C20H17BrN6O and a molecular weight of 437.30 g/mol. Its IUPAC name is 2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID118908074
Molecular FormulaC20H17BrN6O
Molecular Weight437.30 g/mol
Exact Mass436.06
IUPAC Name2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3[nH]ccc3c2)ncc1Br
InChIInChI=1S/C20H17BrN6O/c1-22-19(28)14-4-2-3-5-17(14)26-18-15(21)11-24-20(27-18)25-13-6-7-16-12(10-13)8-9-23-16/h2-11,23H,1H3,(H,22,28)(H2,24,25,26,27)
InChIKeyADXJHJXNPFKOMV-UHFFFAOYSA-N
XLogP4.57
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 156831616
2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166709294
[fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480577
4-(2-carbamoylanilino)-N-methyl-6-(1H-pyrrolo[2,3-c]pyridin-5-ylamino)pyridine-3-carboxamide
CID 118473464
5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 172622538
N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 177379658
2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830292
[hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480041
N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide
CID 139503817
2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830178
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829999

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 118908074) is 2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3[nH]ccc3c2)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is ADXJHJXNPFKOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6O/c1-22-19(28)14-4-2-3-5-17(14)26-18-15(21)11-24-20(27-18)25-13-6-7-16-12(10-13)8-9-23-16/h2-11,23H,1H3,(H,22,28)(H2,24,25,26,27).
What are the key properties of 2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 437.30 g/mol, XLogP of 4.57, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 118908074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).