1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone

C23H20FN5O — CID 66561012

IUPAC1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(F)cc2)c2c(N)ncnc21
InChIInChI=1S/C23H20FN5O/c1-28-12-18(21-22(25)26-13-27-23(21)28)15-4-7-19-16(11-15)8-9-29(19)20(30)10-14-2-5-17(24)6-3-14/h2-7,11-13H,8-10H2,1H3,(H2,25,26,27)
InChIKeyGLWXZSGYBQBVEI-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.49
Rot. Bonds3

About 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone

1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 66561012) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID66561012
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(F)cc2)c2c(N)ncnc21
InChIInChI=1S/C23H20FN5O/c1-28-12-18(21-22(25)26-13-27-23(21)28)15-4-7-19-16(11-15)8-9-29(19)20(30)10-14-2-5-17(24)6-3-14/h2-7,11-13H,8-10H2,1H3,(H2,25,26,27)
InChIKeyGLWXZSGYBQBVEI-UHFFFAOYSA-N
XLogP3.49
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone (CID 66561012) is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone is Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(F)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is GLWXZSGYBQBVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c1-28-12-18(21-22(25)26-13-27-23(21)28)15-4-7-19-16(11-15)8-9-29(19)20(30)10-14-2-5-17(24)6-3-14/h2-7,11-13H,8-10H2,1H3,(H2,25,26,27).
What are the key properties of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone?
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 401.45 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 66561012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).