2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile

C21H22N6O2 — CID 86729190

IUPAC2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1OCC1CCC1
InChIInChI=1S/C21H22N6O2/c22-11-17-10-16(4-5-20(17)29-14-15-2-1-3-15)19-6-7-23-21(26-19)25-18-12-24-27(13-18)8-9-28/h4-7,10,12-13,15,28H,1-3,8-9,14H2,(H,23,25,26)
InChIKeyHGXOGENWAIQBNI-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.13
Rot. Bonds8

About 2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile

2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 86729190) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID86729190
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1OCC1CCC1
InChIInChI=1S/C21H22N6O2/c22-11-17-10-16(4-5-20(17)29-14-15-2-1-3-15)19-6-7-23-21(26-19)25-18-12-24-27(13-18)8-9-28/h4-7,10,12-13,15,28H,1-3,8-9,14H2,(H,23,25,26)
InChIKeyHGXOGENWAIQBNI-UHFFFAOYSA-N
XLogP3.13
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile (CID 86729190) is 2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1OCC1CCC1.
What is the InChIKey of 2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is HGXOGENWAIQBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c22-11-17-10-16(4-5-20(17)29-14-15-2-1-3-15)19-6-7-23-21(26-19)25-18-12-24-27(13-18)8-9-28/h4-7,10,12-13,15,28H,1-3,8-9,14H2,(H,23,25,26).
What are the key properties of 2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 390.45 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 86729190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).