2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile

C22H28N6O2 — CID 122193948

IUPAC2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCOCC3)n2)c1
InChIInChI=1S/C22H28N6O2/c23-13-16-1-6-24-21(11-16)25-22-12-20(28(26-22)18-4-9-29-10-5-18)17-2-7-27(8-3-17)19-14-30-15-19/h1,6,11-12,17-19H,2-5,7-10,14-15H2,(H,24,25,26)
InChIKeyKPPZIEYLSOODNK-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.82
Rot. Bonds5

About 2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile

2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile (PubChem CID 122193948) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile
PubChem CID122193948
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCOCC3)n2)c1
InChIInChI=1S/C22H28N6O2/c23-13-16-1-6-24-21(11-16)25-22-12-20(28(26-22)18-4-9-29-10-5-18)17-2-7-27(8-3-17)19-14-30-15-19/h1,6,11-12,17-19H,2-5,7-10,14-15H2,(H,24,25,26)
InChIKeyKPPZIEYLSOODNK-UHFFFAOYSA-N
XLogP2.82
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile?
The IUPAC name of 2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile (CID 122193948) is 2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile is N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCOCC3)n2)c1.
What is the InChIKey of 2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile?
The InChIKey is KPPZIEYLSOODNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c23-13-16-1-6-24-21(11-16)25-22-12-20(28(26-22)18-4-9-29-10-5-18)17-2-7-27(8-3-17)19-14-30-15-19/h1,6,11-12,17-19H,2-5,7-10,14-15H2,(H,24,25,26).
What are the key properties of 2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile?
2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile has a molecular weight of 408.51 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(oxan-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile is sourced from PubChem (CID 122193948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).