2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile

C19H15F3N8O — CID 52914750

IUPAC2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESCOc1[nH]ncc1N(CC(F)(F)F)c1ncc2cnn(Cc3ccccc3C#N)c2n1
InChIInChI=1S/C19H15F3N8O/c1-31-17-15(9-25-28-17)29(11-19(20,21)22)18-24-7-14-8-26-30(16(14)27-18)10-13-5-3-2-4-12(13)6-23/h2-5,7-9H,10-11H2,1H3,(H,25,28)
InChIKeyWMEWLLXYTRFEPF-UHFFFAOYSA-N
MW428.38 g/mol
LogP3.18
Rot. Bonds6

About 2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile

2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile (PubChem CID 52914750) has the molecular formula C19H15F3N8O and a molecular weight of 428.38 g/mol. Its IUPAC name is 2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
PubChem CID52914750
Molecular FormulaC19H15F3N8O
Molecular Weight428.38 g/mol
Exact Mass428.13
IUPAC Name2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESCOc1[nH]ncc1N(CC(F)(F)F)c1ncc2cnn(Cc3ccccc3C#N)c2n1
InChIInChI=1S/C19H15F3N8O/c1-31-17-15(9-25-28-17)29(11-19(20,21)22)18-24-7-14-8-26-30(16(14)27-18)10-13-5-3-2-4-12(13)6-23/h2-5,7-9H,10-11H2,1H3,(H,25,28)
InChIKeyWMEWLLXYTRFEPF-UHFFFAOYSA-N
XLogP3.18
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
CID 67112411
2-[[6-(1,2-oxazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
CID 52914177
2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
CID 52914277
2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
CID 52914279
2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 106548669
2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 103218527
2-[[4-[2-(methylamino)ethylamino]-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 103223592
2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile
CID 55029434
2-[(4-methylimidazol-1-yl)methyl]benzonitrile
CID 68674077
2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile
CID 82590710
5-(indazol-1-ylmethyl)-2-methoxybenzonitrile
CID 65344079
4-(indazol-1-ylmethyl)-2-methoxybenzonitrile
CID 106788410

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile (CID 52914750) is 2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile is COc1[nH]ncc1N(CC(F)(F)F)c1ncc2cnn(Cc3ccccc3C#N)c2n1.
What is the InChIKey of 2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is WMEWLLXYTRFEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N8O/c1-31-17-15(9-25-28-17)29(11-19(20,21)22)18-24-7-14-8-26-30(16(14)27-18)10-13-5-3-2-4-12(13)6-23/h2-5,7-9H,10-11H2,1H3,(H,25,28).
What are the key properties of 2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 428.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 52914750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).