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

C25H28N6O3 — CID 86729189

IUPAC5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCC(O)CC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C25H28N6O3/c26-14-18-13-17(1-6-24(18)34-22-8-11-33-12-9-22)23-7-10-27-25(30-23)29-19-15-28-31(16-19)20-2-4-21(32)5-3-20/h1,6-7,10,13,15-16,20-22,32H,2-5,8-9,11-12H2,(H,27,29,30)
InChIKeyZXXUISVZQNQVSN-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.99
Rot. Bonds6

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

5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 86729189) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID86729189
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCC(O)CC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C25H28N6O3/c26-14-18-13-17(1-6-24(18)34-22-8-11-33-12-9-22)23-7-10-27-25(30-23)29-19-15-28-31(16-19)20-2-4-21(32)5-3-20/h1,6-7,10,13,15-16,20-22,32H,2-5,8-9,11-12H2,(H,27,29,30)
InChIKeyZXXUISVZQNQVSN-UHFFFAOYSA-N
XLogP3.99
TPSA118.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 86729189) is 5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(C4CCC(O)CC4)c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is ZXXUISVZQNQVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c26-14-18-13-17(1-6-24(18)34-22-8-11-33-12-9-22)23-7-10-27-25(30-23)29-19-15-28-31(16-19)20-2-4-21(32)5-3-20/h1,6-7,10,13,15-16,20-22,32H,2-5,8-9,11-12H2,(H,27,29,30).
What are the key properties of 5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 460.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 86729189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).