(E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid

C15H16N4O2 — CID 24811590

IUPAC(E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESNCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C15H16N4O2/c16-6-7-18-14-10-17-9-13(19-14)12-3-1-2-11(8-12)4-5-15(20)21/h1-5,8-10H,6-7,16H2,(H,18,19)(H,20,21)/b5-4+
InChIKeyBJOQDHMIQZVJRI-SNAWJCMRSA-N
MW284.32 g/mol
LogP1.61
Rot. Bonds6

About (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 24811590) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID24811590
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name(E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESNCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C15H16N4O2/c16-6-7-18-14-10-17-9-13(19-14)12-3-1-2-11(8-12)4-5-15(20)21/h1-5,8-10H,6-7,16H2,(H,18,19)(H,20,21)/b5-4+
InChIKeyBJOQDHMIQZVJRI-SNAWJCMRSA-N
XLogP1.61
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57342345
(2E)-3-(3-{6-[(4-aminocyclohexyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24737654
(2E)-3-(3-{6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811473
Pim-IN-2
CID 24811474
(2E)-3-(3-{6-[(4-aminobutyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811585
(2E)-3-[3-(6-{[3-(dimethylamino)propyl]amino}pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 24811587
(2E)-3-(3-{6-[(3-aminopropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811592
(2E)-3-[3-(6-{[3-(dimethylamino)propyl](methyl)amino}pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 24811687
(2E)-3-(3-{6-[(3-methoxypropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811691
(2E)-3-(3-{6-[(3-hydroxypropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811692
(2E)-3-(3-{6-[4-(aminomethyl)piperidin-1-yl]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811793
(2e)-3-{3-[6-(4-Methyl-1,4-Diazepan-1-Yl)pyrazin-2-Yl]phenyl}prop-2-Enoic Acid
CID 24811794

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 24811590) is (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is NCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1.
What is the InChIKey of (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is BJOQDHMIQZVJRI-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H16N4O2/c16-6-7-18-14-10-17-9-13(19-14)12-3-1-2-11(8-12)4-5-15(20)21/h1-5,8-10H,6-7,16H2,(H,18,19)(H,20,21)/b5-4+.
What are the key properties of (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 284.32 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24811590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).