N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide

C22H20N6O3 — CID 33147932

IUPACN-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide
SMILESCn1ncc2c(=O)n(CCC(=O)Nc3ccccc3NC(=O)c3ccccc3)cnc21
InChIInChI=1S/C22H20N6O3/c1-27-20-16(13-24-27)22(31)28(14-23-20)12-11-19(29)25-17-9-5-6-10-18(17)26-21(30)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,25,29)(H,26,30)
InChIKeyVQJLFWMYNDUSAB-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.41
Rot. Bonds6

About N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide

N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide (PubChem CID 33147932) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide
PubChem CID33147932
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide
SMILESCn1ncc2c(=O)n(CCC(=O)Nc3ccccc3NC(=O)c3ccccc3)cnc21
InChIInChI=1S/C22H20N6O3/c1-27-20-16(13-24-27)22(31)28(14-23-20)12-11-19(29)25-17-9-5-6-10-18(17)26-21(30)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,25,29)(H,26,30)
InChIKeyVQJLFWMYNDUSAB-UHFFFAOYSA-N
XLogP2.41
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-phenylpropanamide
CID 17492925
N-(2-chlorophenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16590379
N-[2,5-diethoxy-4-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]phenyl]benzamide
CID 24594346
N-(4-acetylphenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 25399169
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide
CID 16595195
N-(3-acetamidophenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16590618
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-phenylethyl)propanamide
CID 18134744
N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 43040075
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide
CID 46691307
methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate
CID 16593148
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46696830
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 43039486

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide?
The IUPAC name of N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide (CID 33147932) is N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide.
What is the SMILES notation for N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide?
The canonical SMILES for N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide is Cn1ncc2c(=O)n(CCC(=O)Nc3ccccc3NC(=O)c3ccccc3)cnc21.
What is the InChIKey of N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide?
The InChIKey is VQJLFWMYNDUSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-27-20-16(13-24-27)22(31)28(14-23-20)12-11-19(29)25-17-9-5-6-10-18(17)26-21(30)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide?
N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide has a molecular weight of 416.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide is sourced from PubChem (CID 33147932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).