N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

C21H16FN5O4 — CID 16798503

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H16FN5O4/c22-13-1-4-15(5-2-13)27-20-16(10-24-27)21(29)26(12-23-20)11-19(28)25-14-3-6-17-18(9-14)31-8-7-30-17/h1-6,9-10,12H,7-8,11H2,(H,25,28)
InChIKeyLGYKPQWDXMFZEE-UHFFFAOYSA-N
MW421.39 g/mol
LogP2.13
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 16798503) has the molecular formula C21H16FN5O4 and a molecular weight of 421.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
PubChem CID16798503
Molecular FormulaC21H16FN5O4
Molecular Weight421.39 g/mol
Exact Mass421.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H16FN5O4/c22-13-1-4-15(5-2-13)27-20-16(10-24-27)21(29)26(12-23-20)11-19(28)25-14-3-6-17-18(9-14)31-8-7-30-17/h1-6,9-10,12H,7-8,11H2,(H,25,28)
InChIKeyLGYKPQWDXMFZEE-UHFFFAOYSA-N
XLogP2.13
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-Isopropyl-2-[1-(4-methoxy-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-acetamide
CID 1433695
N-(4-ethoxyphenyl)-2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetamide
CID 1444351
N-(3-Ethoxy-propyl)-2-[1-(4-methoxy-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-acetamide
CID 3227795
2-(1-(tert-butyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 7118725
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-{3-[(2-fluorophenyl)methyl]-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-6-YL}acetamide
CID 20869477
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 24892381
1-methyl-3-(5-((1-methyl-4-((2,2,3,3-tetrafluoro-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)carbamoyl)-1H-pyrazol-5-ylamino)methyl)pyridin-2-yl)urea
CID 44442415
N-tert-Butyl-2-[1-(4-methoxy-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-acetamide
CID 1433697
1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3236186
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]acetamide
CID 1433693
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dimethyl-3-pyrazolo[1,5-a]pyrimidinecarboxamide
CID 19585362
N-(4-methoxyphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]propanamide
CID 136079038

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 16798503) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The InChIKey is LGYKPQWDXMFZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4/c22-13-1-4-15(5-2-13)27-20-16(10-24-27)21(29)26(12-23-20)11-19(28)25-14-3-6-17-18(9-14)31-8-7-30-17/h1-6,9-10,12H,7-8,11H2,(H,25,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 421.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 16798503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).