4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide

C19H14FN5O2 — CID 135869427

IUPAC4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H14FN5O2/c20-14-5-3-13(4-6-14)18(26)23-15-7-1-12(2-8-15)9-25-10-16-17(24-25)21-11-22-19(16)27/h1-8,10-11H,9H2,(H,23,26)(H,21,22,24,27)
InChIKeyKVSLLBNUSOXCEW-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.56
Rot. Bonds4

About 4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide

4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide (PubChem CID 135869427) has the molecular formula C19H14FN5O2 and a molecular weight of 363.35 g/mol. Its IUPAC name is 4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide
PubChem CID135869427
Molecular FormulaC19H14FN5O2
Molecular Weight363.35 g/mol
Exact Mass363.11
IUPAC Name4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H14FN5O2/c20-14-5-3-13(4-6-14)18(26)23-15-7-1-12(2-8-15)9-25-10-16-17(24-25)21-11-22-19(16)27/h1-8,10-11H,9H2,(H,23,26)(H,21,22,24,27)
InChIKeyKVSLLBNUSOXCEW-UHFFFAOYSA-N
XLogP2.56
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-3-((1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo(3,4-b)pyridin-4-yl)amino)-4-methylbenzamide
CID 42647297
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-4-(trifluoromethyl)benzamide
CID 135869418
3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 135869421
SR-318
CID 139030333
N-cyclopropyl-3-(1-(2,5-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)-4-methylbenzamide
CID 25271186
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560409
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869416
3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-phenylurea
CID 135869419
1-(4-fluorophenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869420
1-(4-benzylphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869422
1-benzyl-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869423
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-2-phenylacetamide
CID 135869428

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide (CID 135869427) is 4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide is O=C(Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide?
The InChIKey is KVSLLBNUSOXCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O2/c20-14-5-3-13(4-6-14)18(26)23-15-7-1-12(2-8-15)9-25-10-16-17(24-25)21-11-22-19(16)27/h1-8,10-11H,9H2,(H,23,26)(H,21,22,24,27).
What are the key properties of 4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide?
4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide has a molecular weight of 363.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 135869427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).