1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone

C23H22N6O2 — CID 53469825

IUPAC1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCc3cc(-c4nn(C)c5ncnc(N)c45)ccc32)c1
InChIInChI=1S/C23H22N6O2/c1-28-23-20(22(24)25-13-26-23)21(27-28)16-6-7-18-15(12-16)8-9-29(18)19(30)11-14-4-3-5-17(10-14)31-2/h3-7,10,12-13H,8-9,11H2,1-2H3,(H2,24,25,26)
InChIKeyBDBSRJJIANRRCC-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.75
Rot. Bonds4

About 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone

1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 53469825) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID53469825
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCc3cc(-c4nn(C)c5ncnc(N)c45)ccc32)c1
InChIInChI=1S/C23H22N6O2/c1-28-23-20(22(24)25-13-26-23)21(27-28)16-6-7-18-15(12-16)8-9-29(18)19(30)11-14-4-3-5-17(10-14)31-2/h3-7,10,12-13H,8-9,11H2,1-2H3,(H2,24,25,26)
InChIKeyBDBSRJJIANRRCC-UHFFFAOYSA-N
XLogP2.75
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone (CID 53469825) is 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCc3cc(-c4nn(C)c5ncnc(N)c45)ccc32)c1.
What is the InChIKey of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is BDBSRJJIANRRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-28-23-20(22(24)25-13-26-23)21(27-28)16-6-7-18-15(12-16)8-9-29(18)19(30)11-14-4-3-5-17(10-14)31-2/h3-7,10,12-13H,8-9,11H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 414.47 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 53469825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).