3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide

C26H31N7O2 — CID 91147539

IUPAC3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide
SMILESNCc1ncc(-c2cccc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)c2)nc1C(N)=O
InChIInChI=1S/C26H31N7O2/c27-16-22-24(25(28)34)31-23(17-30-22)20-7-4-8-21(15-20)26(35)29-9-10-32-11-13-33(14-12-32)18-19-5-2-1-3-6-19/h1-8,15,17H,9-14,16,18,27H2,(H2,28,34)(H,29,35)
InChIKeyHPOPJMUOHWQNMQ-UHFFFAOYSA-N
MW473.58 g/mol
LogP1.25
Rot. Bonds9

About 3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide

3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide (PubChem CID 91147539) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide
PubChem CID91147539
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide
SMILESNCc1ncc(-c2cccc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)c2)nc1C(N)=O
InChIInChI=1S/C26H31N7O2/c27-16-22-24(25(28)34)31-23(17-30-22)20-7-4-8-21(15-20)26(35)29-9-10-32-11-13-33(14-12-32)18-19-5-2-1-3-6-19/h1-8,15,17H,9-14,16,18,27H2,(H2,28,34)(H,29,35)
InChIKeyHPOPJMUOHWQNMQ-UHFFFAOYSA-N
XLogP1.25
TPSA130.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(aminomethyl)-6-[3-(2-phenylethylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 91250316
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CID 91597918
3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide
CID 91338091
3-(aminomethyl)-6-[5-(benzylcarbamoyl)-3-pyridinyl]pyrazine-2-carboxamide
CID 91376256
3-(aminomethyl)-6-[3-[(3-phenoxybenzoyl)amino]phenyl]pyrazine-2-carboxamide
CID 91281479
3-(aminomethyl)-6-[3-(2-phenylethoxy)phenyl]pyrazine-2-carboxamide
CID 91210304
3-(aminomethyl)-6-[3-[[(4-phenoxyphenyl)methylamino]methyl]phenyl]pyrazine-2-carboxamide
CID 91502013
3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxylic acid
CID 68650248
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide
CID 46416964
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 39985567
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 39302351
6-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]pyridine-3-carboxylic acid
CID 121495695

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide (CID 91147539) is 3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide is NCc1ncc(-c2cccc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)c2)nc1C(N)=O.
What is the InChIKey of 3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide?
The InChIKey is HPOPJMUOHWQNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c27-16-22-24(25(28)34)31-23(17-30-22)20-7-4-8-21(15-20)26(35)29-9-10-32-11-13-33(14-12-32)18-19-5-2-1-3-6-19/h1-8,15,17H,9-14,16,18,27H2,(H2,28,34)(H,29,35).
What are the key properties of 3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide?
3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 1.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 91147539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).