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

C22H18F2N6O — CID 53466725

IUPAC1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
SMILESCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)ccc2F)c2c(N)ncnc21
InChIInChI=1S/C22H18F2N6O/c1-29-22-19(21(25)26-11-27-22)20(28-29)13-2-5-17-12(8-13)6-7-30(17)18(31)10-14-9-15(23)3-4-16(14)24/h2-5,8-9,11H,6-7,10H2,1H3,(H2,25,26,27)
InChIKeyMOGOTLONLODTPO-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.02
Rot. Bonds3

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

1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone (PubChem CID 53466725) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
PubChem CID53466725
Molecular FormulaC22H18F2N6O
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
SMILESCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)ccc2F)c2c(N)ncnc21
InChIInChI=1S/C22H18F2N6O/c1-29-22-19(21(25)26-11-27-22)20(28-29)13-2-5-17-12(8-13)6-7-30(17)18(31)10-14-9-15(23)3-4-16(14)24/h2-5,8-9,11H,6-7,10H2,1H3,(H2,25,26,27)
InChIKeyMOGOTLONLODTPO-UHFFFAOYSA-N
XLogP3.02
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.02
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-(2,5-difluorophenyl)ethanone?
The IUPAC name of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone (CID 53466725) is 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)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-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone is Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)ccc2F)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-(2,5-difluorophenyl)ethanone?
The InChIKey is MOGOTLONLODTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O/c1-29-22-19(21(25)26-11-27-22)20(28-29)13-2-5-17-12(8-13)6-7-30(17)18(31)10-14-9-15(23)3-4-16(14)24/h2-5,8-9,11H,6-7,10H2,1H3,(H2,25,26,27).
What are the key properties of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone?
1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone has a molecular weight of 420.42 g/mol, XLogP of 3.02, 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-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 53466725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).