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

C24H30BrN7O2 — CID 59023238

IUPAC5-bromo-3-[2-(2-methylpropyl)-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one
SMILESCC(C)Cn1cc2c(C3C(=O)Nc4ccc(Br)cc43)nc(NCCCN3CCOCC3)nc2n1
InChIInChI=1S/C24H30BrN7O2/c1-15(2)13-32-14-18-21(20-17-12-16(25)4-5-19(17)27-23(20)33)28-24(29-22(18)30-32)26-6-3-7-31-8-10-34-11-9-31/h4-5,12,14-15,20H,3,6-11,13H2,1-2H3,(H,27,33)(H,26,29,30)
InChIKeyVJEGTAJJBVLUQI-UHFFFAOYSA-N
MW528.46 g/mol
LogP3.46
Rot. Bonds8

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

5-bromo-3-[2-(2-methylpropyl)-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one (PubChem CID 59023238) has the molecular formula C24H30BrN7O2 and a molecular weight of 528.46 g/mol. Its IUPAC name is 5-bromo-3-[2-(2-methylpropyl)-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-[2-(2-methylpropyl)-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one
PubChem CID59023238
Molecular FormulaC24H30BrN7O2
Molecular Weight528.46 g/mol
Exact Mass527.16
IUPAC Name5-bromo-3-[2-(2-methylpropyl)-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one
SMILESCC(C)Cn1cc2c(C3C(=O)Nc4ccc(Br)cc43)nc(NCCCN3CCOCC3)nc2n1
InChIInChI=1S/C24H30BrN7O2/c1-15(2)13-32-14-18-21(20-17-12-16(25)4-5-19(17)27-23(20)33)28-24(29-22(18)30-32)26-6-3-7-31-8-10-34-11-9-31/h4-5,12,14-15,20H,3,6-11,13H2,1-2H3,(H,27,33)(H,26,29,30)
InChIKeyVJEGTAJJBVLUQI-UHFFFAOYSA-N
XLogP3.46
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(2-methylpropyl)-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-[2-(2-methylpropyl)-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one (CID 59023238) is 5-bromo-3-[2-(2-methylpropyl)-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-[2-(2-methylpropyl)-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-[2-(2-methylpropyl)-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one is CC(C)Cn1cc2c(C3C(=O)Nc4ccc(Br)cc43)nc(NCCCN3CCOCC3)nc2n1.
What is the InChIKey of 5-bromo-3-[2-(2-methylpropyl)-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one?
The InChIKey is VJEGTAJJBVLUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN7O2/c1-15(2)13-32-14-18-21(20-17-12-16(25)4-5-19(17)27-23(20)33)28-24(29-22(18)30-32)26-6-3-7-31-8-10-34-11-9-31/h4-5,12,14-15,20H,3,6-11,13H2,1-2H3,(H,27,33)(H,26,29,30).
What are the key properties of 5-bromo-3-[2-(2-methylpropyl)-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one?
5-bromo-3-[2-(2-methylpropyl)-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one has a molecular weight of 528.46 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(2-methylpropyl)-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 59023238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).