3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide

C26H23N5O3 — CID 91338091

IUPAC3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide
SMILESNCc1ncc(-c2cccc(C(=O)NCc3cccc(Oc4ccccc4)c3)c2)nc1C(N)=O
InChIInChI=1S/C26H23N5O3/c27-14-22-24(25(28)32)31-23(16-29-22)18-7-5-8-19(13-18)26(33)30-15-17-6-4-11-21(12-17)34-20-9-2-1-3-10-20/h1-13,16H,14-15,27H2,(H2,28,32)(H,30,33)
InChIKeyBCLPJINOXDTFMA-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.42
Rot. Bonds8

About 3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide

3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide (PubChem CID 91338091) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide
PubChem CID91338091
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide
SMILESNCc1ncc(-c2cccc(C(=O)NCc3cccc(Oc4ccccc4)c3)c2)nc1C(N)=O
InChIInChI=1S/C26H23N5O3/c27-14-22-24(25(28)32)31-23(16-29-22)18-7-5-8-19(13-18)26(33)30-15-17-6-4-11-21(12-17)34-20-9-2-1-3-10-20/h1-13,16H,14-15,27H2,(H2,28,32)(H,30,33)
InChIKeyBCLPJINOXDTFMA-UHFFFAOYSA-N
XLogP3.42
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(aminomethyl)-6-[3-(benzamidomethyl)phenyl]pyrazine-2-carboxamide
CID 91597918
3-(aminomethyl)-6-[3-[(3-phenoxybenzoyl)amino]phenyl]pyrazine-2-carboxamide
CID 91281479
3-(aminomethyl)-6-[3-[[(4-phenoxyphenyl)methylamino]methyl]phenyl]pyrazine-2-carboxamide
CID 91502013
3-(aminomethyl)-6-[3-(2-phenylethylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 91250316
3-(aminomethyl)-6-[5-(benzylcarbamoyl)-3-pyridinyl]pyrazine-2-carboxamide
CID 91376256
3-(aminomethyl)-6-[3-(2-phenylethoxy)phenyl]pyrazine-2-carboxamide
CID 91210304
3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide
CID 91147539
3-[[(3-phenoxybenzoyl)amino]methyl]benzamide
CID 32636499
3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxylic acid
CID 68650248
3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 140507460
2-(hydroxymethyl)-N-[(3-phenoxyphenyl)methyl]pyridine-4-carboxamide
CID 166384916
3-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 68651367

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide (CID 91338091) is 3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide is NCc1ncc(-c2cccc(C(=O)NCc3cccc(Oc4ccccc4)c3)c2)nc1C(N)=O.
What is the InChIKey of 3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide?
The InChIKey is BCLPJINOXDTFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c27-14-22-24(25(28)32)31-23(16-29-22)18-7-5-8-19(13-18)26(33)30-15-17-6-4-11-21(12-17)34-20-9-2-1-3-10-20/h1-13,16H,14-15,27H2,(H2,28,32)(H,30,33).
What are the key properties of 3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide?
3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-[3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 91338091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).