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

C19H16F2N8O — CID 67112411

IUPAC2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1ncc2cnc(Nc3cn[nH]c3OCCC(F)F)nc21
InChIInChI=1S/C19H16F2N8O/c20-16(21)5-6-30-18-15(10-24-28-18)26-19-23-8-14-9-25-29(17(14)27-19)11-13-4-2-1-3-12(13)7-22/h1-4,8-10,16H,5-6,11H2,(H,24,28)(H,23,26,27)
InChIKeyQOFVUUSVTUGMJA-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.25
Rot. Bonds8

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

2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile (PubChem CID 67112411) has the molecular formula C19H16F2N8O and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
PubChem CID67112411
Molecular FormulaC19H16F2N8O
Molecular Weight410.39 g/mol
Exact Mass410.14
IUPAC Name2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1ncc2cnc(Nc3cn[nH]c3OCCC(F)F)nc21
InChIInChI=1S/C19H16F2N8O/c20-16(21)5-6-30-18-15(10-24-28-18)26-19-23-8-14-9-25-29(17(14)27-19)11-13-4-2-1-3-12(13)7-22/h1-4,8-10,16H,5-6,11H2,(H,24,28)(H,23,26,27)
InChIKeyQOFVUUSVTUGMJA-UHFFFAOYSA-N
XLogP3.25
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile (CID 67112411) is 2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1ncc2cnc(Nc3cn[nH]c3OCCC(F)F)nc21.
What is the InChIKey of 2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is QOFVUUSVTUGMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N8O/c20-16(21)5-6-30-18-15(10-24-28-18)26-19-23-8-14-9-25-29(17(14)27-19)11-13-4-2-1-3-12(13)7-22/h1-4,8-10,16H,5-6,11H2,(H,24,28)(H,23,26,27).
What are the key properties of 2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 410.39 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 67112411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).