5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide

C24H33N7O3 — CID 170307735

IUPAC5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide
SMILESC=CC(=O)N(C)C(C)C(=O)NCCc1cccc(Nc2nc(N(C)C)c(CC)nc2C(N)=O)c1
InChIInChI=1S/C24H33N7O3/c1-7-18-23(30(4)5)29-22(20(28-18)21(25)33)27-17-11-9-10-16(14-17)12-13-26-24(34)15(3)31(6)19(32)8-2/h8-11,14-15H,2,7,12-13H2,1,3-6H3,(H2,25,33)(H,26,34)(H,27,29)
InChIKeyJBHCEAMXFIKTHM-UHFFFAOYSA-N
MW467.57 g/mol
LogP1.64
Rot. Bonds11

About 5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide

5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide (PubChem CID 170307735) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide
PubChem CID170307735
Molecular FormulaC24H33N7O3
Molecular Weight467.57 g/mol
Exact Mass467.26
IUPAC Name5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide
SMILESC=CC(=O)N(C)C(C)C(=O)NCCc1cccc(Nc2nc(N(C)C)c(CC)nc2C(N)=O)c1
InChIInChI=1S/C24H33N7O3/c1-7-18-23(30(4)5)29-22(20(28-18)21(25)33)27-17-11-9-10-16(14-17)12-13-26-24(34)15(3)31(6)19(32)8-2/h8-11,14-15H,2,7,12-13H2,1,3-6H3,(H2,25,33)(H,26,34)(H,27,29)
InChIKeyJBHCEAMXFIKTHM-UHFFFAOYSA-N
XLogP1.64
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide
CID 167487249
3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide
CID 167487298
3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide
CID 170307751
3-[3-[2-[[(2R)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide
CID 167487491
5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide
CID 167487228
3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide
CID 167487465
6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide
CID 167486906
[(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 170354699
6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide
CID 167487320
3-[3-(2-aminoethyl)anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide
CID 167486803
3-[3-[2-[[(2S)-2-[[(E)-4-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide
CID 167487488
3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide
CID 167487406

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide?
The IUPAC name of 5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide (CID 170307735) is 5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide?
The canonical SMILES for 5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide is C=CC(=O)N(C)C(C)C(=O)NCCc1cccc(Nc2nc(N(C)C)c(CC)nc2C(N)=O)c1.
What is the InChIKey of 5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide?
The InChIKey is JBHCEAMXFIKTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3/c1-7-18-23(30(4)5)29-22(20(28-18)21(25)33)27-17-11-9-10-16(14-17)12-13-26-24(34)15(3)31(6)19(32)8-2/h8-11,14-15H,2,7,12-13H2,1,3-6H3,(H2,25,33)(H,26,34)(H,27,29).
What are the key properties of 5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide?
5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 1.64, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 170307735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).