2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride

C28H39ClN6O — CID 155194584

IUPAC2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride
SMILESCC(C)(C)c1ccc(-c2ncc(OCC3CCNCC3)nc2-c2cnn(C3CCNCC3)c2)cc1.Cl
InChIInChI=1S/C28H38N6O.ClH/c1-28(2,3)23-6-4-21(5-7-23)26-27(22-16-32-34(18-22)24-10-14-30-15-11-24)33-25(17-31-26)35-19-20-8-12-29-13-9-20;/h4-7,16-18,20,24,29-30H,8-15,19H2,1-3H3;1H
InChIKeyMGMKKABWEQAVPD-UHFFFAOYSA-N
MW511.11 g/mol
LogP5.03
Rot. Bonds6

About 2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride

2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride (PubChem CID 155194584) has the molecular formula C28H39ClN6O and a molecular weight of 511.11 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride
PubChem CID155194584
Molecular FormulaC28H39ClN6O
Molecular Weight511.11 g/mol
Exact Mass510.29
IUPAC Name2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride
SMILESCC(C)(C)c1ccc(-c2ncc(OCC3CCNCC3)nc2-c2cnn(C3CCNCC3)c2)cc1.Cl
InChIInChI=1S/C28H38N6O.ClH/c1-28(2,3)23-6-4-21(5-7-23)26-27(22-16-32-34(18-22)24-10-14-30-15-11-24)33-25(17-31-26)35-19-20-8-12-29-13-9-20;/h4-7,16-18,20,24,29-30H,8-15,19H2,1-3H3;1H
InChIKeyMGMKKABWEQAVPD-UHFFFAOYSA-N
XLogP5.03
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.11
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride?
The IUPAC name of 2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride (CID 155194584) is 2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride is CC(C)(C)c1ccc(-c2ncc(OCC3CCNCC3)nc2-c2cnn(C3CCNCC3)c2)cc1.Cl.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride?
The InChIKey is MGMKKABWEQAVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O.ClH/c1-28(2,3)23-6-4-21(5-7-23)26-27(22-16-32-34(18-22)24-10-14-30-15-11-24)33-25(17-31-26)35-19-20-8-12-29-13-9-20;/h4-7,16-18,20,24,29-30H,8-15,19H2,1-3H3;1H.
What are the key properties of 2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride?
2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride has a molecular weight of 511.11 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)-3-(1-piperidin-4-ylpyrazol-4-yl)pyrazine;hydrochloride is sourced from PubChem (CID 155194584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).