3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride

C20H22ClN7O2 — CID 141463313

IUPAC3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride
SMILESCOc1cc(OC2CCNCC2)ccc1-c1cc(Nc2nccnc2C#N)n[nH]1.Cl
InChIInChI=1S/C20H21N7O2.ClH/c1-28-18-10-14(29-13-4-6-22-7-5-13)2-3-15(18)16-11-19(27-26-16)25-20-17(12-21)23-8-9-24-20;/h2-3,8-11,13,22H,4-7H2,1H3,(H2,24,25,26,27);1H
InChIKeyUIAKWZNEKIAWEH-UHFFFAOYSA-N
MW427.90 g/mol
LogP3.04
Rot. Bonds6

About 3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride

3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride (PubChem CID 141463313) has the molecular formula C20H22ClN7O2 and a molecular weight of 427.90 g/mol. Its IUPAC name is 3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride
PubChem CID141463313
Molecular FormulaC20H22ClN7O2
Molecular Weight427.90 g/mol
Exact Mass427.15
IUPAC Name3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride
SMILESCOc1cc(OC2CCNCC2)ccc1-c1cc(Nc2nccnc2C#N)n[nH]1.Cl
InChIInChI=1S/C20H21N7O2.ClH/c1-28-18-10-14(29-13-4-6-22-7-5-13)2-3-15(18)16-11-19(27-26-16)25-20-17(12-21)23-8-9-24-20;/h2-3,8-11,13,22H,4-7H2,1H3,(H2,24,25,26,27);1H
InChIKeyUIAKWZNEKIAWEH-UHFFFAOYSA-N
XLogP3.04
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride?
The IUPAC name of 3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride (CID 141463313) is 3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride.
What is the SMILES notation for 3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride?
The canonical SMILES for 3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride is COc1cc(OC2CCNCC2)ccc1-c1cc(Nc2nccnc2C#N)n[nH]1.Cl.
What is the InChIKey of 3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride?
The InChIKey is UIAKWZNEKIAWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2.ClH/c1-28-18-10-14(29-13-4-6-22-7-5-13)2-3-15(18)16-11-19(27-26-16)25-20-17(12-21)23-8-9-24-20;/h2-3,8-11,13,22H,4-7H2,1H3,(H2,24,25,26,27);1H.
What are the key properties of 3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride?
3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride has a molecular weight of 427.90 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 141463313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).