ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate

C20H25N5O2 — CID 91122127

IUPACethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(N[C@@H]2CCCN(Cc3ccncc3)C2)cn1
InChIInChI=1S/C20H25N5O2/c1-2-27-20(26)6-5-17-12-23-19(13-22-17)24-18-4-3-11-25(15-18)14-16-7-9-21-10-8-16/h5-10,12-13,18H,2-4,11,14-15H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyZFSHAYVVCKEADF-GOSISDBHSA-N
MW367.45 g/mol
LogP2.52
Rot. Bonds7

About ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate

ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 91122127) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID91122127
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Nameethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(N[C@@H]2CCCN(Cc3ccncc3)C2)cn1
InChIInChI=1S/C20H25N5O2/c1-2-27-20(26)6-5-17-12-23-19(13-22-17)24-18-4-3-11-25(15-18)14-16-7-9-21-10-8-16/h5-10,12-13,18H,2-4,11,14-15H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyZFSHAYVVCKEADF-GOSISDBHSA-N
XLogP2.52
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-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 (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500534
ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500508
(E)-3-[5-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 67129348
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
CID 87636471
methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90975776
(E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 69340376
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
methyl 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90741378
3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68962344

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 91122127) is ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate is CCOC(=O)C=Cc1cnc(N[C@@H]2CCCN(Cc3ccncc3)C2)cn1.
What is the InChIKey of ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is ZFSHAYVVCKEADF-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-2-27-20(26)6-5-17-12-23-19(13-22-17)24-18-4-3-11-25(15-18)14-16-7-9-21-10-8-16/h5-10,12-13,18H,2-4,11,14-15H2,1H3,(H,23,24)/t18-/m1/s1.
What are the key properties of ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 367.45 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 91122127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).