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

C30H26N6O3 — CID 72695444

IUPAC2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C30H26N6O3/c31-17-21-4-1-2-5-22(21)18-38-25-6-3-7-26(16-25)39-24-10-8-20(9-11-24)28-27-29(32)33-19-34-30(27)36(35-28)23-12-14-37-15-13-23/h1-11,16,19,23H,12-15,18H2,(H2,32,33,34)
InChIKeyFYYWNPMRKSSVAF-UHFFFAOYSA-N
MW518.58 g/mol
LogP5.67
Rot. Bonds7

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

2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile (PubChem CID 72695444) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile
PubChem CID72695444
Molecular FormulaC30H26N6O3
Molecular Weight518.58 g/mol
Exact Mass518.21
IUPAC Name2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C30H26N6O3/c31-17-21-4-1-2-5-22(21)18-38-25-6-3-7-26(16-25)39-24-10-8-20(9-11-24)28-27-29(32)33-19-34-30(27)36(35-28)23-12-14-37-15-13-23/h1-11,16,19,23H,12-15,18H2,(H2,32,33,34)
InChIKeyFYYWNPMRKSSVAF-UHFFFAOYSA-N
XLogP5.67
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile (CID 72695444) is 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1cccc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile?
The InChIKey is FYYWNPMRKSSVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c31-17-21-4-1-2-5-22(21)18-38-25-6-3-7-26(16-25)39-24-10-8-20(9-11-24)28-27-29(32)33-19-34-30(27)36(35-28)23-12-14-37-15-13-23/h1-11,16,19,23H,12-15,18H2,(H2,32,33,34).
What are the key properties of 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile?
2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile has a molecular weight of 518.58 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 72695444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).