3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide

C28H30N6O2 — CID 164619300

IUPAC3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide
SMILESNCc1ccc(-c2ncc(NCC3CCNCC3)nc2C(=O)Nc2ccc(-c3ccoc3)cc2)cc1
InChIInChI=1S/C28H30N6O2/c29-15-19-1-3-22(4-2-19)26-27(34-25(17-32-26)31-16-20-9-12-30-13-10-20)28(35)33-24-7-5-21(6-8-24)23-11-14-36-18-23/h1-8,11,14,17-18,20,30H,9-10,12-13,15-16,29H2,(H,31,34)(H,33,35)
InChIKeyGSBWWUAFOXXMSN-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.53
Rot. Bonds8

About 3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide

3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide (PubChem CID 164619300) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide
PubChem CID164619300
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide
SMILESNCc1ccc(-c2ncc(NCC3CCNCC3)nc2C(=O)Nc2ccc(-c3ccoc3)cc2)cc1
InChIInChI=1S/C28H30N6O2/c29-15-19-1-3-22(4-2-19)26-27(34-25(17-32-26)31-16-20-9-12-30-13-10-20)28(35)33-24-7-5-21(6-8-24)23-11-14-36-18-23/h1-8,11,14,17-18,20,30H,9-10,12-13,15-16,29H2,(H,31,34)(H,33,35)
InChIKeyGSBWWUAFOXXMSN-UHFFFAOYSA-N
XLogP4.53
TPSA118.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide (CID 164619300) is 3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide is NCc1ccc(-c2ncc(NCC3CCNCC3)nc2C(=O)Nc2ccc(-c3ccoc3)cc2)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide?
The InChIKey is GSBWWUAFOXXMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c29-15-19-1-3-22(4-2-19)26-27(34-25(17-32-26)31-16-20-9-12-30-13-10-20)28(35)33-24-7-5-21(6-8-24)23-11-14-36-18-23/h1-8,11,14,17-18,20,30H,9-10,12-13,15-16,29H2,(H,31,34)(H,33,35).
What are the key properties of 3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide?
3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 4.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-N-[4-(furan-3-yl)phenyl]-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 164619300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).