5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

C21H27N7O2 — CID 146047540

IUPAC5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(OCC2CCNCC2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C21H27N7O2/c1-29-19-8-16(30-13-14-4-6-23-7-5-14)2-3-17(19)18-9-20(28-27-18)26-21-12-24-15(10-22)11-25-21/h2-3,8,11-12,14,18,20,23,27-28H,4-7,9,13H2,1H3,(H,25,26)
InChIKeyUZBCINMDZYKJRV-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.71
Rot. Bonds7

About 5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 146047540) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID146047540
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(OCC2CCNCC2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C21H27N7O2/c1-29-19-8-16(30-13-14-4-6-23-7-5-14)2-3-17(19)18-9-20(28-27-18)26-21-12-24-15(10-22)11-25-21/h2-3,8,11-12,14,18,20,23,27-28H,4-7,9,13H2,1H3,(H,25,26)
InChIKeyUZBCINMDZYKJRV-UHFFFAOYSA-N
XLogP1.71
TPSA116.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 146047540) is 5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(OCC2CCNCC2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1.
What is the InChIKey of 5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is UZBCINMDZYKJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-29-19-8-16(30-13-14-4-6-23-7-5-14)2-3-17(19)18-9-20(28-27-18)26-21-12-24-15(10-22)11-25-21/h2-3,8,11-12,14,18,20,23,27-28H,4-7,9,13H2,1H3,(H,25,26).
What are the key properties of 5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 1.71, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-methoxy-4-(piperidin-4-ylmethoxy)phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 146047540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).