[4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine

C27H34N6O — CID 164617596

IUPAC[4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
SMILESNCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C27H34N6O/c28-17-20-1-3-22(4-2-20)26-27(23-5-7-24(8-6-23)33-15-13-30-14-16-33)32-25(18-31-26)34-19-21-9-11-29-12-10-21/h1-8,18,21,29-30H,9-17,19,28H2
InChIKeyWSFBMGNYFAVWEJ-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.06
Rot. Bonds7

About [4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine

[4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine (PubChem CID 164617596) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is [4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
PubChem CID164617596
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name[4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
SMILESNCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C27H34N6O/c28-17-20-1-3-22(4-2-20)26-27(23-5-7-24(8-6-23)33-15-13-30-14-16-33)32-25(18-31-26)34-19-21-9-11-29-12-10-21/h1-8,18,21,29-30H,9-17,19,28H2
InChIKeyWSFBMGNYFAVWEJ-UHFFFAOYSA-N
XLogP3.06
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine?
The IUPAC name of [4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine (CID 164617596) is [4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine.
What is the SMILES notation for [4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine?
The canonical SMILES for [4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine is NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(N3CCNCC3)cc2)cc1.
What is the InChIKey of [4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine?
The InChIKey is WSFBMGNYFAVWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c28-17-20-1-3-22(4-2-20)26-27(23-5-7-24(8-6-23)33-15-13-30-14-16-33)32-25(18-31-26)34-19-21-9-11-29-12-10-21/h1-8,18,21,29-30H,9-17,19,28H2.
What are the key properties of [4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine?
[4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine has a molecular weight of 458.61 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine is sourced from PubChem (CID 164617596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).