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

C22H16F2N4O2 — CID 66561010

IUPAC1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
SMILESNc1ncnc2occ(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c12
InChIInChI=1S/C22H16F2N4O2/c23-15-2-3-17(24)14(8-15)9-19(29)28-6-5-13-7-12(1-4-18(13)28)16-10-30-22-20(16)21(25)26-11-27-22/h1-4,7-8,10-11H,5-6,9H2,(H2,25,26,27)
InChIKeyVODMNNHLALPLST-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.88
Rot. Bonds3

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

1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone (PubChem CID 66561010) has the molecular formula C22H16F2N4O2 and a molecular weight of 406.39 g/mol. Its IUPAC name is 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
PubChem CID66561010
Molecular FormulaC22H16F2N4O2
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
SMILESNc1ncnc2occ(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c12
InChIInChI=1S/C22H16F2N4O2/c23-15-2-3-17(24)14(8-15)9-19(29)28-6-5-13-7-12(1-4-18(13)28)16-10-30-22-20(16)21(25)26-11-27-22/h1-4,7-8,10-11H,5-6,9H2,(H2,25,26,27)
InChIKeyVODMNNHLALPLST-UHFFFAOYSA-N
XLogP3.88
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-aminofuran-3-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 141312646
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
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
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-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-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone
CID 151944555
1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone
CID 71478983
2-methylpropyl 5-(4-aminofuro[3,2-c]pyridin-3-yl)-2,3-dihydroindole-1-carboxylate
CID 67384228
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
1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 165397649
tert-butyl 5-(4-amino-7-iodofuro[3,2-c]pyridin-3-yl)-2,3-dihydroindole-1-carboxylate
CID 66823726

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone?
The IUPAC name of 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone (CID 66561010) is 1-[5-(4-aminofuro[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-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone is Nc1ncnc2occ(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c12.
What is the InChIKey of 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone?
The InChIKey is VODMNNHLALPLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O2/c23-15-2-3-17(24)14(8-15)9-19(29)28-6-5-13-7-12(1-4-18(13)28)16-10-30-22-20(16)21(25)26-11-27-22/h1-4,7-8,10-11H,5-6,9H2,(H2,25,26,27).
What are the key properties of 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone?
1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone has a molecular weight of 406.39 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 66561010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).