5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine

C27H28FN5O — CID 164622489

IUPAC5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine
SMILESNCc1ccc(-c2ncc(NCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2F)cc1
InChIInChI=1S/C27H28FN5O/c28-24-13-21(22-9-12-34-17-22)5-6-23(24)27-26(20-3-1-18(14-29)2-4-20)32-16-25(33-27)31-15-19-7-10-30-11-8-19/h1-6,9,12-13,16-17,19,30H,7-8,10-11,14-15,29H2,(H,31,33)
InChIKeyQYBLDHVIBSKNPZ-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.08
Rot. Bonds7

About 5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine

5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine (PubChem CID 164622489) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is 5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine.

Molecular Properties

Compound Name5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine
PubChem CID164622489
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine
SMILESNCc1ccc(-c2ncc(NCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2F)cc1
InChIInChI=1S/C27H28FN5O/c28-24-13-21(22-9-12-34-17-22)5-6-23(24)27-26(20-3-1-18(14-29)2-4-20)32-16-25(33-27)31-15-19-7-10-30-11-8-19/h1-6,9,12-13,16-17,19,30H,7-8,10-11,14-15,29H2,(H,31,33)
InChIKeyQYBLDHVIBSKNPZ-UHFFFAOYSA-N
XLogP5.08
TPSA89.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine?
The IUPAC name of 5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine (CID 164622489) is 5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine.
What is the SMILES notation for 5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine?
The canonical SMILES for 5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine is NCc1ccc(-c2ncc(NCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2F)cc1.
What is the InChIKey of 5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine?
The InChIKey is QYBLDHVIBSKNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O/c28-24-13-21(22-9-12-34-17-22)5-6-23(24)27-26(20-3-1-18(14-29)2-4-20)32-16-25(33-27)31-15-19-7-10-30-11-8-19/h1-6,9,12-13,16-17,19,30H,7-8,10-11,14-15,29H2,(H,31,33).
What are the key properties of 5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine?
5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine has a molecular weight of 457.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)phenyl]-6-[2-fluoro-4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrazin-2-amine is sourced from PubChem (CID 164622489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).