4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide

C22H19FN6O3 — CID 16882690

IUPAC4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide
SMILESCc1nc2c(cnn2-c2ccc(F)cc2)c(=O)n1CCC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C22H19FN6O3/c1-13-26-21-18(12-25-29(21)17-8-4-15(23)5-9-17)22(32)28(13)11-10-19(30)27-16-6-2-14(3-7-16)20(24)31/h2-9,12H,10-11H2,1H3,(H2,24,31)(H,27,30)
InChIKeyRRKYOPJTFOCKBX-UHFFFAOYSA-N
MW434.43 g/mol
LogP2.16
Rot. Bonds6

About 4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide

4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide (PubChem CID 16882690) has the molecular formula C22H19FN6O3 and a molecular weight of 434.43 g/mol. Its IUPAC name is 4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide.

Molecular Properties

Compound Name4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide
PubChem CID16882690
Molecular FormulaC22H19FN6O3
Molecular Weight434.43 g/mol
Exact Mass434.15
IUPAC Name4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide
SMILESCc1nc2c(cnn2-c2ccc(F)cc2)c(=O)n1CCC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C22H19FN6O3/c1-13-26-21-18(12-25-29(21)17-8-4-15(23)5-9-17)22(32)28(13)11-10-19(30)27-16-6-2-14(3-7-16)20(24)31/h2-9,12H,10-11H2,1H3,(H2,24,31)(H,27,30)
InChIKeyRRKYOPJTFOCKBX-UHFFFAOYSA-N
XLogP2.16
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 16882592
N-(3,4-dimethylphenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882635
N-(3,4-difluorophenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882628
3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-methylphenyl)propanamide
CID 16882588
N-(2,5-difluorophenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882629
N-(2,5-dimethylphenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882634
N-cyclopropyl-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882681
3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 16882602
N-(2,5-dichlorophenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882626
N-benzyl-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882556
3-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 16882221
N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882676

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide?
The IUPAC name of 4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide (CID 16882690) is 4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide.
What is the SMILES notation for 4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide?
The canonical SMILES for 4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide is Cc1nc2c(cnn2-c2ccc(F)cc2)c(=O)n1CCC(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide?
The InChIKey is RRKYOPJTFOCKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3/c1-13-26-21-18(12-25-29(21)17-8-4-15(23)5-9-17)22(32)28(13)11-10-19(30)27-16-6-2-14(3-7-16)20(24)31/h2-9,12H,10-11H2,1H3,(H2,24,31)(H,27,30).
What are the key properties of 4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide?
4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide has a molecular weight of 434.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide is sourced from PubChem (CID 16882690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).