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

C18H28N4O2 — CID 90713256

IUPACmethyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(N[C@H](C)CN(C)CC2CCCC2)cn1
InChIInChI=1S/C18H28N4O2/c1-14(12-22(2)13-15-6-4-5-7-15)21-17-11-19-16(10-20-17)8-9-18(23)24-3/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyJQWLIJDWXVQBDP-CQSZACIVSA-N
MW332.45 g/mol
LogP2.59
Rot. Bonds8

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

methyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 90713256) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is methyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID90713256
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Namemethyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(N[C@H](C)CN(C)CC2CCCC2)cn1
InChIInChI=1S/C18H28N4O2/c1-14(12-22(2)13-15-6-4-5-7-15)21-17-11-19-16(10-20-17)8-9-18(23)24-3/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyJQWLIJDWXVQBDP-CQSZACIVSA-N
XLogP2.59
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.59
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-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate with MolForge

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Related Compounds

CID 59242163
CID 59242163
CID 59242182
CID 59242182
CID 59242197
CID 59242197
CID 59242210
CID 59242210
CID 59242222
CID 59242222
CID 59242228
CID 59242228
CID 59242249
CID 59242249
CID 59242256
CID 59242256
CID 59242276
CID 59242276
CID 59242294
CID 59242294
CID 59242302
CID 59242302
CID 59242303
CID 59242303

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 90713256) is methyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is COC(=O)C=Cc1cnc(N[C@H](C)CN(C)CC2CCCC2)cn1.
What is the InChIKey of methyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is JQWLIJDWXVQBDP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-14(12-22(2)13-15-6-4-5-7-15)21-17-11-19-16(10-20-17)8-9-18(23)24-3/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,20,21)/t14-/m1/s1.
What are the key properties of methyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
methyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 332.45 g/mol, XLogP of 2.59, 8 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-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 90713256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).