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

C22H19FN6O — CID 53466952

IUPAC1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C22H19FN6O/c1-28-22-19(21(24)25-12-26-22)20(27-28)15-5-6-17-14(11-15)7-8-29(17)18(30)10-13-3-2-4-16(23)9-13/h2-6,9,11-12H,7-8,10H2,1H3,(H2,24,25,26)
InChIKeyWUVMRQNYFNAOGE-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.88
Rot. Bonds3

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

1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 53466952) has the molecular formula C22H19FN6O and a molecular weight of 402.43 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-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-fluorophenyl)ethanone
PubChem CID53466952
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC Name1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C22H19FN6O/c1-28-22-19(21(24)25-12-26-22)20(27-28)15-5-6-17-14(11-15)7-8-29(17)18(30)10-13-3-2-4-16(23)9-13/h2-6,9,11-12H,7-8,10H2,1H3,(H2,24,25,26)
InChIKeyWUVMRQNYFNAOGE-UHFFFAOYSA-N
XLogP2.88
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.88
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-fluorophenyl)ethanone?
The IUPAC name of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-fluorophenyl)ethanone (CID 53466952) is 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-fluorophenyl)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-fluorophenyl)ethanone?
The canonical SMILES for 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-fluorophenyl)ethanone is Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is WUVMRQNYFNAOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c1-28-22-19(21(24)25-12-26-22)20(27-28)15-5-6-17-14(11-15)7-8-29(17)18(30)10-13-3-2-4-16(23)9-13/h2-6,9,11-12H,7-8,10H2,1H3,(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-fluorophenyl)ethanone?
1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 402.43 g/mol, XLogP of 2.88, 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-fluorophenyl)ethanone is sourced from PubChem (CID 53466952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).