1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone

C20H17FN4O — CID 70988733

IUPAC1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCc3cnc(Nc4ccc(F)cc4)nc32)cc1
InChIInChI=1S/C20H17FN4O/c1-13(26)14-2-8-18(9-3-14)25-11-10-15-12-22-20(24-19(15)25)23-17-6-4-16(21)5-7-17/h2-9,12H,10-11H2,1H3,(H,22,23,24)
InChIKeyZTGUHHWRZGXJMX-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.26
Rot. Bonds4

About 1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone

1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone (PubChem CID 70988733) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone
PubChem CID70988733
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC Name1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCc3cnc(Nc4ccc(F)cc4)nc32)cc1
InChIInChI=1S/C20H17FN4O/c1-13(26)14-2-8-18(9-3-14)25-11-10-15-12-22-20(24-19(15)25)23-17-6-4-16(21)5-7-17/h2-9,12H,10-11H2,1H3,(H,22,23,24)
InChIKeyZTGUHHWRZGXJMX-UHFFFAOYSA-N
XLogP4.26
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone with MolForge

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Related Compounds

N-[3-(2-anilino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]prop-2-enamide
CID 44594119
1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112955716
2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 167577161
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
8-(4-acetylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 46886959
1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112862340
[2-(4-fluoroanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249311
1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone
CID 155432556
8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 141171388
N-[4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112902218
N-[6-(4-acetylanilino)-3-pyridinyl]-4-fluorobenzamide
CID 113020400
N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 171559336

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone (CID 70988733) is 1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCc3cnc(Nc4ccc(F)cc4)nc32)cc1.
What is the InChIKey of 1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone?
The InChIKey is ZTGUHHWRZGXJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O/c1-13(26)14-2-8-18(9-3-14)25-11-10-15-12-22-20(24-19(15)25)23-17-6-4-16(21)5-7-17/h2-9,12H,10-11H2,1H3,(H,22,23,24).
What are the key properties of 1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone?
1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone has a molecular weight of 348.38 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone is sourced from PubChem (CID 70988733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).