[4-[3-[4-(oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine

C28H34N4O2 — CID 155194384

IUPAC[4-[3-[4-(oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
SMILESNCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C3CCOCC3)cc2)cc1
InChIInChI=1S/C28H34N4O2/c29-17-20-1-3-24(4-2-20)27-28(25-7-5-22(6-8-25)23-11-15-33-16-12-23)32-26(18-31-27)34-19-21-9-13-30-14-10-21/h1-8,18,21,23,30H,9-17,19,29H2
InChIKeySHQTYLJBMZVELU-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.54
Rot. Bonds7

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

[4-[3-[4-(oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine (PubChem CID 155194384) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is [4-[3-[4-(oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-[4-(oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
PubChem CID155194384
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name[4-[3-[4-(oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
SMILESNCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C3CCOCC3)cc2)cc1
InChIInChI=1S/C28H34N4O2/c29-17-20-1-3-24(4-2-20)27-28(25-7-5-22(6-8-25)23-11-15-33-16-12-23)32-26(18-31-27)34-19-21-9-13-30-14-10-21/h1-8,18,21,23,30H,9-17,19,29H2
InChIKeySHQTYLJBMZVELU-UHFFFAOYSA-N
XLogP4.54
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine?
The IUPAC name of [4-[3-[4-(oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine (CID 155194384) is [4-[3-[4-(oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine.
What is the SMILES notation for [4-[3-[4-(oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine?
The canonical SMILES for [4-[3-[4-(oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine is NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C3CCOCC3)cc2)cc1.
What is the InChIKey of [4-[3-[4-(oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine?
The InChIKey is SHQTYLJBMZVELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c29-17-20-1-3-24(4-2-20)27-28(25-7-5-22(6-8-25)23-11-15-33-16-12-23)32-26(18-31-27)34-19-21-9-13-30-14-10-21/h1-8,18,21,23,30H,9-17,19,29H2.
What are the key properties of [4-[3-[4-(oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine?
[4-[3-[4-(oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine has a molecular weight of 458.61 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine is sourced from PubChem (CID 155194384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).