1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone

C26H25FN4O4 — CID 58310618

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone
SMILESCN(C)CCOc1cc(-c2ncnc3[nH]ccc23)c(F)cc1CC(=O)C1COc2ccccc2O1
InChIInChI=1S/C26H25FN4O4/c1-31(2)9-10-33-23-13-18(25-17-7-8-28-26(17)30-15-29-25)19(27)11-16(23)12-20(32)24-14-34-21-5-3-4-6-22(21)35-24/h3-8,11,13,15,24H,9-10,12,14H2,1-2H3,(H,28,29,30)
InChIKeyMRZGYMUAFZXVJN-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.66
Rot. Bonds8

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone (PubChem CID 58310618) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone
PubChem CID58310618
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone
SMILESCN(C)CCOc1cc(-c2ncnc3[nH]ccc23)c(F)cc1CC(=O)C1COc2ccccc2O1
InChIInChI=1S/C26H25FN4O4/c1-31(2)9-10-33-23-13-18(25-17-7-8-28-26(17)30-15-29-25)19(27)11-16(23)12-20(32)24-14-34-21-5-3-4-6-22(21)35-24/h3-8,11,13,15,24H,9-10,12,14H2,1-2H3,(H,28,29,30)
InChIKeyMRZGYMUAFZXVJN-UHFFFAOYSA-N
XLogP3.66
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone with MolForge

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Related Compounds

(3S)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075661
(2,3,4,5,6-pentafluorophenyl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407283
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667471
(3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94633935
(3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7719981
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 58164077
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8913979
4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 117075252
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(3,4-dimethylphenyl)ethanone
CID 65350959
N-(2-fluoro-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64788239

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone (CID 58310618) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone is CN(C)CCOc1cc(-c2ncnc3[nH]ccc23)c(F)cc1CC(=O)C1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone?
The InChIKey is MRZGYMUAFZXVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-31(2)9-10-33-23-13-18(25-17-7-8-28-26(17)30-15-29-25)19(27)11-16(23)12-20(32)24-14-34-21-5-3-4-6-22(21)35-24/h3-8,11,13,15,24H,9-10,12,14H2,1-2H3,(H,28,29,30).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone has a molecular weight of 476.51 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone is sourced from PubChem (CID 58310618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).