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

C23H22N6O — CID 53469630

IUPAC1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCc3cc(-c4nn(C)c5ncnc(N)c45)ccc32)c1
InChIInChI=1S/C23H22N6O/c1-14-4-3-5-15(10-14)11-19(30)29-9-8-16-12-17(6-7-18(16)29)21-20-22(24)25-13-26-23(20)28(2)27-21/h3-7,10,12-13H,8-9,11H2,1-2H3,(H2,24,25,26)
InChIKeyYBYFZQXTSQRQSG-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.05
Rot. Bonds3

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

1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 53469630) has the molecular formula C23H22N6O and a molecular weight of 398.47 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-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID53469630
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCc3cc(-c4nn(C)c5ncnc(N)c45)ccc32)c1
InChIInChI=1S/C23H22N6O/c1-14-4-3-5-15(10-14)11-19(30)29-9-8-16-12-17(6-7-18(16)29)21-20-22(24)25-13-26-23(20)28(2)27-21/h3-7,10,12-13H,8-9,11H2,1-2H3,(H2,24,25,26)
InChIKeyYBYFZQXTSQRQSG-UHFFFAOYSA-N
XLogP3.05
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methylphenyl)ethanone?
The IUPAC name of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone (CID 53469630) is 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)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-methylphenyl)ethanone?
The canonical SMILES for 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(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-methylphenyl)ethanone?
The InChIKey is YBYFZQXTSQRQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-14-4-3-5-15(10-14)11-19(30)29-9-8-16-12-17(6-7-18(16)29)21-20-22(24)25-13-26-23(20)28(2)27-21/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-methylphenyl)ethanone?
1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 398.47 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylphenyl)ethanone is sourced from PubChem (CID 53469630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).