5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile

C21H22N8O2 — CID 78323185

IUPAC5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)cnc1N1C2CCC1COC2
InChIInChI=1S/C21H22N8O2/c22-8-14-7-15(9-24-20(14)29-17-1-2-18(29)13-31-12-17)19-3-4-23-21(27-19)26-16-10-25-28(11-16)5-6-30/h3-4,7,9-11,17-18,30H,1-2,5-6,12-13H2,(H,23,26,27)
InChIKeyFMQJSFMUWZFXDZ-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.71
Rot. Bonds6

About 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile

5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile (PubChem CID 78323185) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile
PubChem CID78323185
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)cnc1N1C2CCC1COC2
InChIInChI=1S/C21H22N8O2/c22-8-14-7-15(9-24-20(14)29-17-1-2-18(29)13-31-12-17)19-3-4-23-21(27-19)26-16-10-25-28(11-16)5-6-30/h3-4,7,9-11,17-18,30H,1-2,5-6,12-13H2,(H,23,26,27)
InChIKeyFMQJSFMUWZFXDZ-UHFFFAOYSA-N
XLogP1.71
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile (CID 78323185) is 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)cnc1N1C2CCC1COC2.
What is the InChIKey of 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile?
The InChIKey is FMQJSFMUWZFXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c22-8-14-7-15(9-24-20(14)29-17-1-2-18(29)13-31-12-17)19-3-4-23-21(27-19)26-16-10-25-28(11-16)5-6-30/h3-4,7,9-11,17-18,30H,1-2,5-6,12-13H2,(H,23,26,27).
What are the key properties of 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile?
5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile has a molecular weight of 418.46 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 78323185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).