3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile

C27H22FN7O2 — CID 118482220

IUPAC3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCOc1ccc(C#N)c(CNc2ncnc3nn(Cc4ccc(Cn5ccccc5=O)cc4)cc23)c1F
InChIInChI=1S/C27H22FN7O2/c1-37-23-10-9-20(12-29)21(25(23)28)13-30-26-22-16-35(33-27(22)32-17-31-26)15-19-7-5-18(6-8-19)14-34-11-3-2-4-24(34)36/h2-11,16-17H,13-15H2,1H3,(H,30,31,32,33)
InChIKeyNLTLFWXXQCMOMO-UHFFFAOYSA-N
MW495.52 g/mol
LogP3.72
Rot. Bonds8

About 3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile

3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile (PubChem CID 118482220) has the molecular formula C27H22FN7O2 and a molecular weight of 495.52 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
PubChem CID118482220
Molecular FormulaC27H22FN7O2
Molecular Weight495.52 g/mol
Exact Mass495.18
IUPAC Name3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCOc1ccc(C#N)c(CNc2ncnc3nn(Cc4ccc(Cn5ccccc5=O)cc4)cc23)c1F
InChIInChI=1S/C27H22FN7O2/c1-37-23-10-9-20(12-29)21(25(23)28)13-30-26-22-16-35(33-27(22)32-17-31-26)15-19-7-5-18(6-8-19)14-34-11-3-2-4-24(34)36/h2-11,16-17H,13-15H2,1H3,(H,30,31,32,33)
InChIKeyNLTLFWXXQCMOMO-UHFFFAOYSA-N
XLogP3.72
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile with MolForge

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Related Compounds

N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482100
5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
CID 118482512
2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile
CID 118488990
1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
CID 118482038
N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482114
1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
CID 118481982
N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365110
N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482344
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365144
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482457
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 167298734
1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione
CID 118482326

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile (CID 118482220) is 3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile is COc1ccc(C#N)c(CNc2ncnc3nn(Cc4ccc(Cn5ccccc5=O)cc4)cc23)c1F.
What is the InChIKey of 3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is NLTLFWXXQCMOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O2/c1-37-23-10-9-20(12-29)21(25(23)28)13-30-26-22-16-35(33-27(22)32-17-31-26)15-19-7-5-18(6-8-19)14-34-11-3-2-4-24(34)36/h2-11,16-17H,13-15H2,1H3,(H,30,31,32,33).
What are the key properties of 3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile?
3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 495.52 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 118482220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).