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

C26H26N6O — CID 66824049

IUPAC1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCc3cc(-c4cn(C5CNC5)c5ncnc(N)c45)ccc32)c1
InChIInChI=1S/C26H26N6O/c1-16-3-2-4-17(9-16)10-23(33)31-8-7-19-11-18(5-6-22(19)31)21-14-32(20-12-28-13-20)26-24(21)25(27)29-15-30-26/h2-6,9,11,14-15,20,28H,7-8,10,12-13H2,1H3,(H2,27,29,30)
InChIKeyKBDRRJHDGVRGEZ-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.27
Rot. Bonds4

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

1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 66824049) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID66824049
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCc3cc(-c4cn(C5CNC5)c5ncnc(N)c45)ccc32)c1
InChIInChI=1S/C26H26N6O/c1-16-3-2-4-17(9-16)10-23(33)31-8-7-19-11-18(5-6-22(19)31)21-14-32(20-12-28-13-20)26-24(21)25(27)29-15-30-26/h2-6,9,11,14-15,20,28H,7-8,10,12-13H2,1H3,(H2,27,29,30)
InChIKeyKBDRRJHDGVRGEZ-UHFFFAOYSA-N
XLogP3.27
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone
CID 66823605
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-5-ethylpyrrolo[3,2-d]pyrimidin-7-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 177376083
1-(6-amino-2,3-dihydroindol-1-yl)-2-(3-methylphenyl)ethanone
CID 62389016
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
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-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane
CID 167497670
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 66823715
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-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 66561010
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 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) is 1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCc3cc(-c4cn(C5CNC5)c5ncnc(N)c45)ccc32)c1.
What is the InChIKey of 1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is KBDRRJHDGVRGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-16-3-2-4-17(9-16)10-23(33)31-8-7-19-11-18(5-6-22(19)31)21-14-32(20-12-28-13-20)26-24(21)25(27)29-15-30-26/h2-6,9,11,14-15,20,28H,7-8,10,12-13H2,1H3,(H2,27,29,30).
What are the key properties of 1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone?
1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 438.54 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 66824049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).