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

C22H20FN5O2 — CID 40908429

IUPAC3-fluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCc1ccc(Cn2cnc3c(cnn3CCNC(=O)c3cccc(F)c3)c2=O)cc1
InChIInChI=1S/C22H20FN5O2/c1-15-5-7-16(8-6-15)13-27-14-25-20-19(22(27)30)12-26-28(20)10-9-24-21(29)17-3-2-4-18(23)11-17/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,29)
InChIKeyLHQWXDWSJZRWOI-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.52
Rot. Bonds6

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

3-fluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 40908429) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-fluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID40908429
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name3-fluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCc1ccc(Cn2cnc3c(cnn3CCNC(=O)c3cccc(F)c3)c2=O)cc1
InChIInChI=1S/C22H20FN5O2/c1-15-5-7-16(8-6-15)13-27-14-25-20-19(22(27)30)12-26-28(20)10-9-24-21(29)17-3-2-4-18(23)11-17/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,29)
InChIKeyLHQWXDWSJZRWOI-UHFFFAOYSA-N
XLogP2.52
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
SR-318
CID 139030333
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-4-(trifluoromethyl)benzamide
CID 135869418
4-fluoro-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869427
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994863
N-Cyclopropyl-3-(1-(2,6-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylbenzamide
CID 25052767
N-Cyclopropyl-3-(1-(2,6-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-4-methylbenzamide
CID 25118571
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
5-amino-N-((4-(((2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl)carbamoyl)phenyl)methyl)-1-phenylpyrazole-4-carboxamide
CID 121232441
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869416
1-(4-fluorophenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869420
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 3-fluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 40908429) is 3-fluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is Cc1ccc(Cn2cnc3c(cnn3CCNC(=O)c3cccc(F)c3)c2=O)cc1.
What is the InChIKey of 3-fluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is LHQWXDWSJZRWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-15-5-7-16(8-6-15)13-27-14-25-20-19(22(27)30)12-26-28(20)10-9-24-21(29)17-3-2-4-18(23)11-17/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,29).
What are the key properties of 3-fluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
3-fluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 405.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 40908429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).