4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

C18H16N6O3 — CID 69014388

IUPAC4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESN#Cc1ccc(Oc2ncnc3c2cnn3C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C18H16N6O3/c19-9-12-1-3-14(4-2-12)27-17-15-10-22-24(16(15)20-11-21-17)13-5-7-23(8-6-13)18(25)26/h1-4,10-11,13H,5-8H2,(H,25,26)
InChIKeyBMTGIKVCOKDQDV-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.81
Rot. Bonds3

About 4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 69014388) has the molecular formula C18H16N6O3 and a molecular weight of 364.37 g/mol. Its IUPAC name is 4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
PubChem CID69014388
Molecular FormulaC18H16N6O3
Molecular Weight364.37 g/mol
Exact Mass364.13
IUPAC Name4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESN#Cc1ccc(Oc2ncnc3c2cnn3C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C18H16N6O3/c19-9-12-1-3-14(4-2-12)27-17-15-10-22-24(16(15)20-11-21-17)13-5-7-23(8-6-13)18(25)26/h1-4,10-11,13H,5-8H2,(H,25,26)
InChIKeyBMTGIKVCOKDQDV-UHFFFAOYSA-N
XLogP2.81
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (CID 69014388) is 4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is N#Cc1ccc(Oc2ncnc3c2cnn3C2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is BMTGIKVCOKDQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3/c19-9-12-1-3-14(4-2-12)27-17-15-10-22-24(16(15)20-11-21-17)13-5-7-23(8-6-13)18(25)26/h1-4,10-11,13H,5-8H2,(H,25,26).
What are the key properties of 4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 364.37 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69014388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).