5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

C22H29N7O2 — CID 146047533

IUPAC5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(OCC2CCN(C)CC2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C22H29N7O2/c1-29-7-5-15(6-8-29)14-31-17-3-4-18(20(9-17)30-2)19-10-21(28-27-19)26-22-13-24-16(11-23)12-25-22/h3-4,9,12-13,15,19,21,27-28H,5-8,10,14H2,1-2H3,(H,25,26)
InChIKeyXZOWEUPUXUECGD-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.05
Rot. Bonds7

About 5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 146047533) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID146047533
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(OCC2CCN(C)CC2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C22H29N7O2/c1-29-7-5-15(6-8-29)14-31-17-3-4-18(20(9-17)30-2)19-10-21(28-27-19)26-22-13-24-16(11-23)12-25-22/h3-4,9,12-13,15,19,21,27-28H,5-8,10,14H2,1-2H3,(H,25,26)
InChIKeyXZOWEUPUXUECGD-UHFFFAOYSA-N
XLogP2.05
TPSA107.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 146047533) is 5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(OCC2CCN(C)CC2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1.
What is the InChIKey of 5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is XZOWEUPUXUECGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-29-7-5-15(6-8-29)14-31-17-3-4-18(20(9-17)30-2)19-10-21(28-27-19)26-22-13-24-16(11-23)12-25-22/h3-4,9,12-13,15,19,21,27-28H,5-8,10,14H2,1-2H3,(H,25,26).
What are the key properties of 5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 423.52 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 146047533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).