4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile

C27H26N6O — CID 45486218

IUPAC4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile
SMILESCCN1C2CCC1CC(c1ccnc3c(-c4ccc(C#N)c(O)c4)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C27H26N6O/c1-2-32-21-5-6-22(32)14-20(13-21)23-9-12-30-27-25(18-3-4-19(16-28)24(34)15-18)26(31-33(23)27)17-7-10-29-11-8-17/h3-4,7-12,15,20-22,34H,2,5-6,13-14H2,1H3
InChIKeyGKXHNUKICSBSSP-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.77
Rot. Bonds4

About 4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile

4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile (PubChem CID 45486218) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile
PubChem CID45486218
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile
SMILESCCN1C2CCC1CC(c1ccnc3c(-c4ccc(C#N)c(O)c4)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C27H26N6O/c1-2-32-21-5-6-22(32)14-20(13-21)23-9-12-30-27-25(18-3-4-19(16-28)24(34)15-18)26(31-33(23)27)17-7-10-29-11-8-17/h3-4,7-12,15,20-22,34H,2,5-6,13-14H2,1H3
InChIKeyGKXHNUKICSBSSP-UHFFFAOYSA-N
XLogP4.77
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile?
The IUPAC name of 4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile (CID 45486218) is 4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile.
What is the SMILES notation for 4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile?
The canonical SMILES for 4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile is CCN1C2CCC1CC(c1ccnc3c(-c4ccc(C#N)c(O)c4)c(-c4ccncc4)nn13)C2.
What is the InChIKey of 4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile?
The InChIKey is GKXHNUKICSBSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-2-32-21-5-6-22(32)14-20(13-21)23-9-12-30-27-25(18-3-4-19(16-28)24(34)15-18)26(31-33(23)27)17-7-10-29-11-8-17/h3-4,7-12,15,20-22,34H,2,5-6,13-14H2,1H3.
What are the key properties of 4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile?
4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile has a molecular weight of 450.55 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-hydroxybenzonitrile is sourced from PubChem (CID 45486218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).