2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile

C26H20N6O2 — CID 72695342

IUPAC2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile
SMILESCn1nc(-c2ccc(Oc3cccc(OCc4ccccc4C#N)c3)cc2)c2c(N)ncnc21
InChIInChI=1S/C26H20N6O2/c1-32-26-23(25(28)29-16-30-26)24(31-32)17-9-11-20(12-10-17)34-22-8-4-7-21(13-22)33-15-19-6-3-2-5-18(19)14-27/h2-13,16H,15H2,1H3,(H2,28,29,30)
InChIKeyKMVRCAXFUMIMCZ-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.86
Rot. Bonds6

About 2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile

2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile (PubChem CID 72695342) has the molecular formula C26H20N6O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile
PubChem CID72695342
Molecular FormulaC26H20N6O2
Molecular Weight448.49 g/mol
Exact Mass448.16
IUPAC Name2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile
SMILESCn1nc(-c2ccc(Oc3cccc(OCc4ccccc4C#N)c3)cc2)c2c(N)ncnc21
InChIInChI=1S/C26H20N6O2/c1-32-26-23(25(28)29-16-30-26)24(31-32)17-9-11-20(12-10-17)34-22-8-4-7-21(13-22)33-15-19-6-3-2-5-18(19)14-27/h2-13,16H,15H2,1H3,(H2,28,29,30)
InChIKeyKMVRCAXFUMIMCZ-UHFFFAOYSA-N
XLogP4.86
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

3-(6-ethoxynaphthalen-2-yl)-1-((1-methylpiperidin-4-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 56963908
Ibrutinib N-desacryloyl impurity
CID 58223272
1H-Pyrazolo[3,4-d]pyriMidin-4-aMine, 1-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-3-(4-phenoxyphenyl)-
CID 6539953
3-(6-Ethoxynaphthalen-2-Yl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 53346432
3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 22346757
Pci 29732
CID 22347110
3-(6-Ethoxynaphthalen-2-Yl)-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 49850435
(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)propan-1-one
CID 73441661
2-PropenaMide, N-[cis-4-[4-aMino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyriMidin-1-yl]cyclohexyl]-
CID 24821881
1H-Pyrazolo[3,4-d]pyriMidin-4-aMine, 1-(1-Methylethyl)-3-[6-(phenylMethoxy)-2-naphthalenyl]-
CID 53344910
3-(6-Allyloxy-2-naphthyl)-1-isopropyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 53344911
3-(6-Butoxy-2-naphthyl)-1-isopropyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 53344912

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile (CID 72695342) is 2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile is Cn1nc(-c2ccc(Oc3cccc(OCc4ccccc4C#N)c3)cc2)c2c(N)ncnc21.
What is the InChIKey of 2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile?
The InChIKey is KMVRCAXFUMIMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2/c1-32-26-23(25(28)29-16-30-26)24(31-32)17-9-11-20(12-10-17)34-22-8-4-7-21(13-22)33-15-19-6-3-2-5-18(19)14-27/h2-13,16H,15H2,1H3,(H2,28,29,30).
What are the key properties of 2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile?
2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile has a molecular weight of 448.49 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 72695342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).