1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone

C27H27F2N5O — CID 53468470

IUPAC1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
SMILESCC(C)CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)ccc2F)c2c(N)ncnc21
InChIInChI=1S/C27H27F2N5O/c1-16(2)7-9-33-14-21(25-26(30)31-15-32-27(25)33)17-3-6-23-18(11-17)8-10-34(23)24(35)13-19-12-20(28)4-5-22(19)29/h3-6,11-12,14-16H,7-10,13H2,1-2H3,(H2,30,31,32)
InChIKeyQYNKYSGKDXHTAZ-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.14
Rot. Bonds6

About 1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone

1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone (PubChem CID 53468470) has the molecular formula C27H27F2N5O and a molecular weight of 475.54 g/mol. Its IUPAC name is 1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
PubChem CID53468470
Molecular FormulaC27H27F2N5O
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Name1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
SMILESCC(C)CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)ccc2F)c2c(N)ncnc21
InChIInChI=1S/C27H27F2N5O/c1-16(2)7-9-33-14-21(25-26(30)31-15-32-27(25)33)17-3-6-23-18(11-17)8-10-34(23)24(35)13-19-12-20(28)4-5-22(19)29/h3-6,11-12,14-16H,7-10,13H2,1-2H3,(H2,30,31,32)
InChIKeyQYNKYSGKDXHTAZ-UHFFFAOYSA-N
XLogP5.14
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone with MolForge

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Related Compounds

1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 66561010
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone
CID 66823605
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 53468253
1-[5-(4-aminofuran-3-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 141312646
7-[3-(methylamino)propyl]-5-(1-methyl-2,3-dihydroindol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 167097742
tert-butyl 4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylamino]-4-oxobutanoate
CID 163392910
1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone
CID 66824049
tert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 66823868
5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-cyclobutyl-2,3-dihydroindole-1-carboxamide
CID 121334801
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone
CID 53469264
1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone
CID 171346765
1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 165397637

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone?
The IUPAC name of 1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone (CID 53468470) is 1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone is CC(C)CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)ccc2F)c2c(N)ncnc21.
What is the InChIKey of 1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone?
The InChIKey is QYNKYSGKDXHTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O/c1-16(2)7-9-33-14-21(25-26(30)31-15-32-27(25)33)17-3-6-23-18(11-17)8-10-34(23)24(35)13-19-12-20(28)4-5-22(19)29/h3-6,11-12,14-16H,7-10,13H2,1-2H3,(H2,30,31,32).
What are the key properties of 1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone?
1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone has a molecular weight of 475.54 g/mol, XLogP of 5.14, 6 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-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 53468470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).