5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

C18H22N8O3 — CID 167844787

IUPAC5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1nccc(OCC2(O)CNC2)c1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C18H22N8O3/c1-28-17-16(13(2-3-21-17)29-10-18(27)8-20-9-18)12-4-14(26-25-12)24-15-7-22-11(5-19)6-23-15/h2-3,6-7,12,14,20,25-27H,4,8-10H2,1H3,(H,23,24)
InChIKeyCTYSOULULCOZHJ-UHFFFAOYSA-N
MW398.43 g/mol
LogP-0.56
Rot. Bonds7

About 5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 167844787) has the molecular formula C18H22N8O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is 5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID167844787
Molecular FormulaC18H22N8O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Name5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1nccc(OCC2(O)CNC2)c1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C18H22N8O3/c1-28-17-16(13(2-3-21-17)29-10-18(27)8-20-9-18)12-4-14(26-25-12)24-15-7-22-11(5-19)6-23-15/h2-3,6-7,12,14,20,25-27H,4,8-10H2,1H3,(H,23,24)
InChIKeyCTYSOULULCOZHJ-UHFFFAOYSA-N
XLogP-0.56
TPSA149.27 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 167844787) is 5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is COc1nccc(OCC2(O)CNC2)c1C1CC(Nc2cnc(C#N)cn2)NN1.
What is the InChIKey of 5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is CTYSOULULCOZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O3/c1-28-17-16(13(2-3-21-17)29-10-18(27)8-20-9-18)12-4-14(26-25-12)24-15-7-22-11(5-19)6-23-15/h2-3,6-7,12,14,20,25-27H,4,8-10H2,1H3,(H,23,24).
What are the key properties of 5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 398.43 g/mol, XLogP of -0.56, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-[(3-hydroxyazetidin-3-yl)methoxy]-2-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 167844787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).