5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one

C22H28BrN7O — CID 59023161

IUPAC5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one
SMILESCC(C)Cn1cc2c(C3C(=O)Nc4ccc(Br)cc43)nc(NCCCN(C)C)nc2n1
InChIInChI=1S/C22H28BrN7O/c1-13(2)11-30-12-16-19(18-15-10-14(23)6-7-17(15)25-21(18)31)26-22(27-20(16)28-30)24-8-5-9-29(3)4/h6-7,10,12-13,18H,5,8-9,11H2,1-4H3,(H,25,31)(H,24,27,28)
InChIKeyOYKNHKOAUSZKIV-UHFFFAOYSA-N
MW486.42 g/mol
LogP3.69
Rot. Bonds8

About 5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one

5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one (PubChem CID 59023161) has the molecular formula C22H28BrN7O and a molecular weight of 486.42 g/mol. Its IUPAC name is 5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one
PubChem CID59023161
Molecular FormulaC22H28BrN7O
Molecular Weight486.42 g/mol
Exact Mass485.15
IUPAC Name5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one
SMILESCC(C)Cn1cc2c(C3C(=O)Nc4ccc(Br)cc43)nc(NCCCN(C)C)nc2n1
InChIInChI=1S/C22H28BrN7O/c1-13(2)11-30-12-16-19(18-15-10-14(23)6-7-17(15)25-21(18)31)26-22(27-20(16)28-30)24-8-5-9-29(3)4/h6-7,10,12-13,18H,5,8-9,11H2,1-4H3,(H,25,31)(H,24,27,28)
InChIKeyOYKNHKOAUSZKIV-UHFFFAOYSA-N
XLogP3.69
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-2-one
CID 145946114
N-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
CID 46206809
3-(5-Bromo-1-methylindol-3-yl)-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
CID 71735028
4-bromo-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
CID 165415000
N-[2-(2-bromoanilino)-2-oxoethyl]-6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16321864
3-(1-Methylindol-3-yl)-4-[1-(3-piperidin-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione
CID 45272589
3-[1-[3-(Dimethylamino)propyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 45273457
3-(1-Methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727270
3-(5-Bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727276
3-(6-Bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727277
3-(1-Butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727280
3-(1-Propan-2-ylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727281

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one (CID 59023161) is 5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one is CC(C)Cn1cc2c(C3C(=O)Nc4ccc(Br)cc43)nc(NCCCN(C)C)nc2n1.
What is the InChIKey of 5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one?
The InChIKey is OYKNHKOAUSZKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN7O/c1-13(2)11-30-12-16-19(18-15-10-14(23)6-7-17(15)25-21(18)31)26-22(27-20(16)28-30)24-8-5-9-29(3)4/h6-7,10,12-13,18H,5,8-9,11H2,1-4H3,(H,25,31)(H,24,27,28).
What are the key properties of 5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one?
5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one has a molecular weight of 486.42 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 59023161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).