5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine

C24H28BrN7 — CID 165389266

IUPAC5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCN(C)CCN(C)c1cc(Br)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N
InChIInChI=1S/C24H28BrN7/c1-30(2)11-12-31(3)23-13-18(25)21(14-19(23)26)29-24-27-10-9-20(28-24)17-15-32(4)22-8-6-5-7-16(17)22/h5-10,13-15H,11-12,26H2,1-4H3,(H,27,28,29)
InChIKeyKYKZGWLLAFBKHY-UHFFFAOYSA-N
MW494.44 g/mol
LogP4.72
Rot. Bonds7

About 5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine

5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine (PubChem CID 165389266) has the molecular formula C24H28BrN7 and a molecular weight of 494.44 g/mol. Its IUPAC name is 5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
PubChem CID165389266
Molecular FormulaC24H28BrN7
Molecular Weight494.44 g/mol
Exact Mass493.16
IUPAC Name5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCN(C)CCN(C)c1cc(Br)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N
InChIInChI=1S/C24H28BrN7/c1-30(2)11-12-31(3)23-13-18(25)21(14-19(23)26)29-24-27-10-9-20(28-24)17-15-32(4)22-8-6-5-7-16(17)22/h5-10,13-15H,11-12,26H2,1-4H3,(H,27,28,29)
InChIKeyKYKZGWLLAFBKHY-UHFFFAOYSA-N
XLogP4.72
TPSA75.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2,2-dideuterio-2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 141486871
1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 130412647
2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 165389273
2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate
CID 118912892
3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide
CID 121280122
CID 159178911
CID 159178911
5-methoxy-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 129143628
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine
CID 86677313
2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 121280247
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
CID 118618350
3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 154464004
3-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
CID 169437941

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The IUPAC name of 5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine (CID 165389266) is 5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine.
What is the SMILES notation for 5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The canonical SMILES for 5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine is CN(C)CCN(C)c1cc(Br)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N.
What is the InChIKey of 5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The InChIKey is KYKZGWLLAFBKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN7/c1-30(2)11-12-31(3)23-13-18(25)21(14-19(23)26)29-24-27-10-9-20(28-24)17-15-32(4)22-8-6-5-7-16(17)22/h5-10,13-15H,11-12,26H2,1-4H3,(H,27,28,29).
What are the key properties of 5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine has a molecular weight of 494.44 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine is sourced from PubChem (CID 165389266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).