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

C24H27ClN6O — CID 164622258

IUPAC3-[4-(aminomethyl)phenyl]-N-(4-chlorophenyl)-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide
SMILESNCc1ccc(-c2ncc(NCC3CCNCC3)nc2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H27ClN6O/c25-19-5-7-20(8-6-19)30-24(32)23-22(18-3-1-16(13-26)2-4-18)29-15-21(31-23)28-14-17-9-11-27-12-10-17/h1-8,15,17,27H,9-14,26H2,(H,28,31)(H,30,32)
InChIKeyYIAQNIBBVVOVLK-UHFFFAOYSA-N
MW450.97 g/mol
LogP3.92
Rot. Bonds7

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

3-[4-(aminomethyl)phenyl]-N-(4-chlorophenyl)-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide (PubChem CID 164622258) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-N-(4-chlorophenyl)-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-N-(4-chlorophenyl)-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide
PubChem CID164622258
Molecular FormulaC24H27ClN6O
Molecular Weight450.97 g/mol
Exact Mass450.19
IUPAC Name3-[4-(aminomethyl)phenyl]-N-(4-chlorophenyl)-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide
SMILESNCc1ccc(-c2ncc(NCC3CCNCC3)nc2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H27ClN6O/c25-19-5-7-20(8-6-19)30-24(32)23-22(18-3-1-16(13-26)2-4-18)29-15-21(31-23)28-14-17-9-11-27-12-10-17/h1-8,15,17,27H,9-14,26H2,(H,28,31)(H,30,32)
InChIKeyYIAQNIBBVVOVLK-UHFFFAOYSA-N
XLogP3.92
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-N-(4-chlorophenyl)-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-N-(4-chlorophenyl)-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide (CID 164622258) is 3-[4-(aminomethyl)phenyl]-N-(4-chlorophenyl)-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-N-(4-chlorophenyl)-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-N-(4-chlorophenyl)-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide is NCc1ccc(-c2ncc(NCC3CCNCC3)nc2C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-N-(4-chlorophenyl)-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide?
The InChIKey is YIAQNIBBVVOVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O/c25-19-5-7-20(8-6-19)30-24(32)23-22(18-3-1-16(13-26)2-4-18)29-15-21(31-23)28-14-17-9-11-27-12-10-17/h1-8,15,17,27H,9-14,26H2,(H,28,31)(H,30,32).
What are the key properties of 3-[4-(aminomethyl)phenyl]-N-(4-chlorophenyl)-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide?
3-[4-(aminomethyl)phenyl]-N-(4-chlorophenyl)-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide has a molecular weight of 450.97 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-N-(4-chlorophenyl)-6-(piperidin-4-ylmethylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 164622258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).