methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

C18H28N4O2 — CID 91606424

IUPACmethyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(N[C@H](C)CN(C)C2CCCCC2)cn1
InChIInChI=1S/C18H28N4O2/c1-14(13-22(2)16-7-5-4-6-8-16)21-17-12-19-15(11-20-17)9-10-18(23)24-3/h9-12,14,16H,4-8,13H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyCJQRIAFLWUSBLL-CQSZACIVSA-N
MW332.45 g/mol
LogP2.73
Rot. Bonds7

About methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 91606424) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID91606424
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Namemethyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(N[C@H](C)CN(C)C2CCCCC2)cn1
InChIInChI=1S/C18H28N4O2/c1-14(13-22(2)16-7-5-4-6-8-16)21-17-12-19-15(11-20-17)9-10-18(23)24-3/h9-12,14,16H,4-8,13H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyCJQRIAFLWUSBLL-CQSZACIVSA-N
XLogP2.73
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90713256
methyl (E)-3-[5-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 59242422
methyl (E)-3-[5-[[(2R)-1-anilino-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 59242357
methyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 59242342
methyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate
CID 59242352
(2R)-N-cyclohexyl-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-3-methylbutanamide
CID 136651794
N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide
CID 59242176
methyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate
CID 59242298
methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 67129348
methyl 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90741378
(2R)-N-cyclopentyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propanamide
CID 90839485
methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90975776

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 91606424) is methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is COC(=O)C=Cc1cnc(N[C@H](C)CN(C)C2CCCCC2)cn1.
What is the InChIKey of methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is CJQRIAFLWUSBLL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-14(13-22(2)16-7-5-4-6-8-16)21-17-12-19-15(11-20-17)9-10-18(23)24-3/h9-12,14,16H,4-8,13H2,1-3H3,(H,20,21)/t14-/m1/s1.
What are the key properties of methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 332.45 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 91606424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).