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

C24H22N6O5 — CID 30693957

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESCc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)NC(=O)Nc4ccc5c(c4)OCCO5)cnc32)c1
InChIInChI=1S/C24H22N6O5/c1-14-7-15(2)9-17(8-14)30-22-18(11-26-30)23(32)29(13-25-22)12-21(31)28-24(33)27-16-3-4-19-20(10-16)35-6-5-34-19/h3-4,7-11,13H,5-6,12H2,1-2H3,(H2,27,28,31,33)
InChIKeyOXIBJNLIXGBNIP-UHFFFAOYSA-N
MW474.48 g/mol
LogP2.32
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 30693957) has the molecular formula C24H22N6O5 and a molecular weight of 474.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
PubChem CID30693957
Molecular FormulaC24H22N6O5
Molecular Weight474.48 g/mol
Exact Mass474.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESCc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)NC(=O)Nc4ccc5c(c4)OCCO5)cnc32)c1
InChIInChI=1S/C24H22N6O5/c1-14-7-15(2)9-17(8-14)30-22-18(11-26-30)23(32)29(13-25-22)12-21(31)28-24(33)27-16-3-4-19-20(10-16)35-6-5-34-19/h3-4,7-11,13H,5-6,12H2,1-2H3,(H2,27,28,31,33)
InChIKeyOXIBJNLIXGBNIP-UHFFFAOYSA-N
XLogP2.32
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(methylcarbamoyl)acetamide
CID 30694252
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16534981
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882448
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 30693258
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 30692847
N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 16815746
N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 30693387
N-(1,3-benzodioxol-5-yl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 3237029
N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882447
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4112311
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 46817921
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16798538

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 30693957) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)NC(=O)Nc4ccc5c(c4)OCCO5)cnc32)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The InChIKey is OXIBJNLIXGBNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O5/c1-14-7-15(2)9-17(8-14)30-22-18(11-26-30)23(32)29(13-25-22)12-21(31)28-24(33)27-16-3-4-19-20(10-16)35-6-5-34-19/h3-4,7-11,13H,5-6,12H2,1-2H3,(H2,27,28,31,33).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 474.48 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 30693957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).