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

C30H26N6O2 — CID 72695246

IUPAC2-[[3-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(Oc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C30H26N6O2/c31-17-21-6-1-2-7-22(21)18-37-25-10-5-11-26(16-25)38-24-14-12-20(13-15-24)28-27-29(32)33-19-34-30(27)36(35-28)23-8-3-4-9-23/h1-2,5-7,10-16,19,23H,3-4,8-9,18H2,(H2,32,33,34)
InChIKeyRRLVEIFJYSEZIE-UHFFFAOYSA-N
MW502.58 g/mol
LogP6.43
Rot. Bonds7

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

2-[[3-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile (PubChem CID 72695246) has the molecular formula C30H26N6O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[[3-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile
PubChem CID72695246
Molecular FormulaC30H26N6O2
Molecular Weight502.58 g/mol
Exact Mass502.21
IUPAC Name2-[[3-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(Oc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C30H26N6O2/c31-17-21-6-1-2-7-22(21)18-37-25-10-5-11-26(16-25)38-24-14-12-20(13-15-24)28-27-29(32)33-19-34-30(27)36(35-28)23-8-3-4-9-23/h1-2,5-7,10-16,19,23H,3-4,8-9,18H2,(H2,32,33,34)
InChIKeyRRLVEIFJYSEZIE-UHFFFAOYSA-N
XLogP6.43
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile (CID 72695246) is 2-[[3-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1cccc(Oc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 2-[[3-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile?
The InChIKey is RRLVEIFJYSEZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O2/c31-17-21-6-1-2-7-22(21)18-37-25-10-5-11-26(16-25)38-24-14-12-20(13-15-24)28-27-29(32)33-19-34-30(27)36(35-28)23-8-3-4-9-23/h1-2,5-7,10-16,19,23H,3-4,8-9,18H2,(H2,32,33,34).
What are the key properties of 2-[[3-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile?
2-[[3-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile has a molecular weight of 502.58 g/mol, XLogP of 6.43, 7 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-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 72695246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).