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

C25H28N6O2 — CID 86729193

IUPAC2-(cyclobutylmethoxy)-5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCC(O)CC4)c3)n2)ccc1OCC1CCC1
InChIInChI=1S/C25H28N6O2/c26-13-19-12-18(4-9-24(19)33-16-17-2-1-3-17)23-10-11-27-25(30-23)29-20-14-28-31(15-20)21-5-7-22(32)8-6-21/h4,9-12,14-15,17,21-22,32H,1-3,5-8,16H2,(H,27,29,30)
InChIKeyXSPWFBVBJPGXNR-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.61
Rot. Bonds7

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

2-(cyclobutylmethoxy)-5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 86729193) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-(cyclobutylmethoxy)-5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(cyclobutylmethoxy)-5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID86729193
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-(cyclobutylmethoxy)-5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCC(O)CC4)c3)n2)ccc1OCC1CCC1
InChIInChI=1S/C25H28N6O2/c26-13-19-12-18(4-9-24(19)33-16-17-2-1-3-17)23-10-11-27-25(30-23)29-20-14-28-31(15-20)21-5-7-22(32)8-6-21/h4,9-12,14-15,17,21-22,32H,1-3,5-8,16H2,(H,27,29,30)
InChIKeyXSPWFBVBJPGXNR-UHFFFAOYSA-N
XLogP4.61
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.61
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-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(cyclobutylmethoxy)-5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile (CID 86729193) is 2-(cyclobutylmethoxy)-5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(cyclobutylmethoxy)-5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(cyclobutylmethoxy)-5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(C4CCC(O)CC4)c3)n2)ccc1OCC1CCC1.
What is the InChIKey of 2-(cyclobutylmethoxy)-5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is XSPWFBVBJPGXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c26-13-19-12-18(4-9-24(19)33-16-17-2-1-3-17)23-10-11-27-25(30-23)29-20-14-28-31(15-20)21-5-7-22(32)8-6-21/h4,9-12,14-15,17,21-22,32H,1-3,5-8,16H2,(H,27,29,30).
What are the key properties of 2-(cyclobutylmethoxy)-5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
2-(cyclobutylmethoxy)-5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 444.54 g/mol, XLogP of 4.61, 7 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-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 86729193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).