3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide

C22H20FN5O4 — CID 168679359

IUPAC3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide
SMILESCOc1ccccc1CCn1cnc2c(c(NC(=O)c3ccc(O)c(F)c3)nn2C)c1=O
InChIInChI=1S/C22H20FN5O4/c1-27-20-18(19(26-27)25-21(30)14-7-8-16(29)15(23)11-14)22(31)28(12-24-20)10-9-13-5-3-4-6-17(13)32-2/h3-8,11-12,29H,9-10H2,1-2H3,(H,25,26,30)
InChIKeyODZFKFPGPXZQFO-UHFFFAOYSA-N
MW437.43 g/mol
LogP2.48
Rot. Bonds6

About 3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide

3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide (PubChem CID 168679359) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is 3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide
PubChem CID168679359
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide
SMILESCOc1ccccc1CCn1cnc2c(c(NC(=O)c3ccc(O)c(F)c3)nn2C)c1=O
InChIInChI=1S/C22H20FN5O4/c1-27-20-18(19(26-27)25-21(30)14-7-8-16(29)15(23)11-14)22(31)28(12-24-20)10-9-13-5-3-4-6-17(13)32-2/h3-8,11-12,29H,9-10H2,1-2H3,(H,25,26,30)
InChIKeyODZFKFPGPXZQFO-UHFFFAOYSA-N
XLogP2.48
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US20230278981, Example 118
CID 163300990
2-(3,4-dimethoxyphenyl)-N-(2-(5-(2-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)acetamide
CID 16820767
N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-2-fluoro-4-methoxybenzamide
CID 37008314
N-(2-(5-(3-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-methoxybenzamide
CID 40908770
N-(2-(5-(3-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-4-methoxybenzamide
CID 40908772
N-(2-(5-(3-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-(4-methoxyphenyl)acetamide
CID 40908833
3-fluoro-N-{1-[1-(4-methoxy-3-methylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide
CID 42286858
N-(2-(5-(2-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-methoxybenzamide
CID 42391279
N-(2-(5-(2-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-4-methoxybenzamide
CID 42391281
N-(2-(5-(2-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-4-isopropoxybenzamide
CID 42391284
2-(4-ethoxyphenyl)-N-(2-(5-(2-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)acetamide
CID 42391345
N-(2-(5-(2-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-3-(4-methoxyphenyl)propanamide
CID 42391381

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide?
The IUPAC name of 3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide (CID 168679359) is 3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide?
The canonical SMILES for 3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide is COc1ccccc1CCn1cnc2c(c(NC(=O)c3ccc(O)c(F)c3)nn2C)c1=O.
What is the InChIKey of 3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide?
The InChIKey is ODZFKFPGPXZQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4/c1-27-20-18(19(26-27)25-21(30)14-7-8-16(29)15(23)11-14)22(31)28(12-24-20)10-9-13-5-3-4-6-17(13)32-2/h3-8,11-12,29H,9-10H2,1-2H3,(H,25,26,30).
What are the key properties of 3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide?
3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide has a molecular weight of 437.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxy-N-[5-[2-(2-methoxyphenyl)ethyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 168679359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).