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

C19H21N3O2 — CID 143631250

IUPAC(E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cncc(NC3CCCCC3)n2)c1
InChIInChI=1S/C19H21N3O2/c23-19(24)10-9-14-5-4-6-15(11-14)17-12-20-13-18(22-17)21-16-7-2-1-3-8-16/h4-6,9-13,16H,1-3,7-8H2,(H,21,22)(H,23,24)/b10-9+
InChIKeyDPPXKGHCUHMJQI-MDZDMXLPSA-N
MW323.40 g/mol
LogP3.99
Rot. Bonds5

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

(E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 143631250) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID143631250
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cncc(NC3CCCCC3)n2)c1
InChIInChI=1S/C19H21N3O2/c23-19(24)10-9-14-5-4-6-15(11-14)17-12-20-13-18(22-17)21-16-7-2-1-3-8-16/h4-6,9-13,16H,1-3,7-8H2,(H,21,22)(H,23,24)/b10-9+
InChIKeyDPPXKGHCUHMJQI-MDZDMXLPSA-N
XLogP3.99
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 24811473
3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 67319133
3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 67318486
(E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 24811688
3-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid
CID 67319797
(E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 143631199
3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 67319944
3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 67319987
4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]pyrazin-2-yl]cyclohexane-1,4-diamine
CID 67317558
(E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid
CID 24812324
6-(cycloheptylamino)pyrazine-2-carboxylic acid
CID 66458367
N-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]cyclobutanecarboxamide
CID 138586342

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 143631250) is (E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cncc(NC3CCCCC3)n2)c1.
What is the InChIKey of (E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is DPPXKGHCUHMJQI-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-19(24)10-9-14-5-4-6-15(11-14)17-12-20-13-18(22-17)21-16-7-2-1-3-8-16/h4-6,9-13,16H,1-3,7-8H2,(H,21,22)(H,23,24)/b10-9+.
What are the key properties of (E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 323.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 143631250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).