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

C21H27N7O2 — CID 146047539

IUPAC5-[[5-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(OCC2CCCN2C)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C21H27N7O2/c1-28-7-3-4-15(28)13-30-16-5-6-17(19(8-16)29-2)18-9-20(27-26-18)25-21-12-23-14(10-22)11-24-21/h5-6,8,11-12,15,18,20,26-27H,3-4,7,9,13H2,1-2H3,(H,24,25)
InChIKeyRXVTUAVJXFGPTE-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.81
Rot. Bonds7

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

5-[[5-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 146047539) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-[[5-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID146047539
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name5-[[5-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(OCC2CCCN2C)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C21H27N7O2/c1-28-7-3-4-15(28)13-30-16-5-6-17(19(8-16)29-2)18-9-20(27-26-18)25-21-12-23-14(10-22)11-24-21/h5-6,8,11-12,15,18,20,26-27H,3-4,7,9,13H2,1-2H3,(H,24,25)
InChIKeyRXVTUAVJXFGPTE-UHFFFAOYSA-N
XLogP1.81
TPSA107.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.81
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-methylpyrrolidin-2-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 146047539) is 5-[[5-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(OCC2CCCN2C)ccc1C1CC(Nc2cnc(C#N)cn2)NN1.
What is the InChIKey of 5-[[5-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is RXVTUAVJXFGPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-28-7-3-4-15(28)13-30-16-5-6-17(19(8-16)29-2)18-9-20(27-26-18)25-21-12-23-14(10-22)11-24-21/h5-6,8,11-12,15,18,20,26-27H,3-4,7,9,13H2,1-2H3,(H,24,25).
What are the key properties of 5-[[5-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 1.81, 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-methylpyrrolidin-2-yl)methoxy]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 146047539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).