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

C16H18N4O2 — CID 24811592

IUPAC(E)-3-[3-[6-(3-aminopropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESNCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C16H18N4O2/c17-7-2-8-19-15-11-18-10-14(20-15)13-4-1-3-12(9-13)5-6-16(21)22/h1,3-6,9-11H,2,7-8,17H2,(H,19,20)(H,21,22)/b6-5+
InChIKeyPTWSEGPYHSUYPP-AATRIKPKSA-N
MW298.35 g/mol
LogP2.00
Rot. Bonds7

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

(E)-3-[3-[6-(3-aminopropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 24811592) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (E)-3-[3-[6-(3-aminopropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(3-aminopropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID24811592
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(E)-3-[3-[6-(3-aminopropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESNCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C16H18N4O2/c17-7-2-8-19-15-11-18-10-14(20-15)13-4-1-3-12(9-13)5-6-16(21)22/h1,3-6,9-11H,2,7-8,17H2,(H,19,20)(H,21,22)/b6-5+
InChIKeyPTWSEGPYHSUYPP-AATRIKPKSA-N
XLogP2.00
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(3-aminopropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(3-aminopropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 24811592) is (E)-3-[3-[6-(3-aminopropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(3-aminopropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(3-aminopropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is NCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1.
What is the InChIKey of (E)-3-[3-[6-(3-aminopropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is PTWSEGPYHSUYPP-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18N4O2/c17-7-2-8-19-15-11-18-10-14(20-15)13-4-1-3-12(9-13)5-6-16(21)22/h1,3-6,9-11H,2,7-8,17H2,(H,19,20)(H,21,22)/b6-5+.
What are the key properties of (E)-3-[3-[6-(3-aminopropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-(3-aminopropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 298.35 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(3-aminopropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24811592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).