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

C27H32N4O2 — CID 155194240

IUPAC[4-[3-[4-(oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
SMILESNCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C3CCOC3)cc2)cc1
InChIInChI=1S/C27H32N4O2/c28-15-19-1-3-22(4-2-19)26-27(23-7-5-21(6-8-23)24-11-14-32-18-24)31-25(16-30-26)33-17-20-9-12-29-13-10-20/h1-8,16,20,24,29H,9-15,17-18,28H2
InChIKeyLJXYIMZGMBURHN-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.15
Rot. Bonds7

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

[4-[3-[4-(oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine (PubChem CID 155194240) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is [4-[3-[4-(oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-[4-(oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
PubChem CID155194240
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name[4-[3-[4-(oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
SMILESNCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C3CCOC3)cc2)cc1
InChIInChI=1S/C27H32N4O2/c28-15-19-1-3-22(4-2-19)26-27(23-7-5-21(6-8-23)24-11-14-32-18-24)31-25(16-30-26)33-17-20-9-12-29-13-10-20/h1-8,16,20,24,29H,9-15,17-18,28H2
InChIKeyLJXYIMZGMBURHN-UHFFFAOYSA-N
XLogP4.15
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine?
The IUPAC name of [4-[3-[4-(oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine (CID 155194240) is [4-[3-[4-(oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine.
What is the SMILES notation for [4-[3-[4-(oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine?
The canonical SMILES for [4-[3-[4-(oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine is NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C3CCOC3)cc2)cc1.
What is the InChIKey of [4-[3-[4-(oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine?
The InChIKey is LJXYIMZGMBURHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c28-15-19-1-3-22(4-2-19)26-27(23-7-5-21(6-8-23)24-11-14-32-18-24)31-25(16-30-26)33-17-20-9-12-29-13-10-20/h1-8,16,20,24,29H,9-15,17-18,28H2.
What are the key properties of [4-[3-[4-(oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine?
[4-[3-[4-(oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine has a molecular weight of 444.58 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine is sourced from PubChem (CID 155194240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).