ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate

C21H26N4O2 — CID 140500508

IUPACethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(N[C@@H]2CCN(Cc3ccccc3C)C2)cn1
InChIInChI=1S/C21H26N4O2/c1-3-27-21(26)9-8-18-12-23-20(13-22-18)24-19-10-11-25(15-19)14-17-7-5-4-6-16(17)2/h4-9,12-13,19H,3,10-11,14-15H2,1-2H3,(H,23,24)/b9-8+/t19-/m1/s1
InChIKeyLLIYZIQFOPKIFY-CSHXORCISA-N
MW366.47 g/mol
LogP3.05
Rot. Bonds7

About ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate

ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 140500508) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID140500508
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Nameethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(N[C@@H]2CCN(Cc3ccccc3C)C2)cn1
InChIInChI=1S/C21H26N4O2/c1-3-27-21(26)9-8-18-12-23-20(13-22-18)24-19-10-11-25(15-19)14-17-7-5-4-6-16(17)2/h4-9,12-13,19H,3,10-11,14-15H2,1-2H3,(H,23,24)/b9-8+/t19-/m1/s1
InChIKeyLLIYZIQFOPKIFY-CSHXORCISA-N
XLogP3.05
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate with MolForge

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Related Compounds

ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90867370
ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 91122127
ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500534
3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68962577
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
CID 87636471
(E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86603808
methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90975776
(E)-3-[5-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate
CID 86603679
ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate
CID 86603664
[[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate
CID 87636200
N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 171994913

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 140500508) is ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(N[C@@H]2CCN(Cc3ccccc3C)C2)cn1.
What is the InChIKey of ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is LLIYZIQFOPKIFY-CSHXORCISA-N. The full InChI is InChI=1S/C21H26N4O2/c1-3-27-21(26)9-8-18-12-23-20(13-22-18)24-19-10-11-25(15-19)14-17-7-5-4-6-16(17)2/h4-9,12-13,19H,3,10-11,14-15H2,1-2H3,(H,23,24)/b9-8+/t19-/m1/s1.
What are the key properties of ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 366.47 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 140500508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).