N-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide

C40H36N10O4 — CID 19937807

IUPACN-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(/C=C/c2nc(/C=C/c3ccnc(NC(C)=O)c3)c(/C=C/c3ccnc(NC(C)=O)c3)nc2/C=C/c2ccnc(NC(C)=O)c2)ccn1
InChIInChI=1S/C40H36N10O4/c1-25(51)45-37-21-29(13-17-41-37)5-9-33-34(10-6-30-14-18-42-38(22-30)46-26(2)52)50-36(12-8-32-16-20-44-40(24-32)48-28(4)54)35(49-33)11-7-31-15-19-43-39(23-31)47-27(3)53/h5-24H,1-4H3,(H,41,45,51)(H,42,46,52)(H,43,47,53)(H,44,48,54)/b9-5+,10-6+,11-7+,12-8+
InChIKeyLOEACIAQQPGGAL-HFBXSBKTSA-N
MW720.79 g/mol
LogP6.57
Rot. Bonds12

About N-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide

N-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide (PubChem CID 19937807) has the molecular formula C40H36N10O4 and a molecular weight of 720.79 g/mol. Its IUPAC name is N-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide
PubChem CID19937807
Molecular FormulaC40H36N10O4
Molecular Weight720.79 g/mol
Exact Mass720.29
IUPAC NameN-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(/C=C/c2nc(/C=C/c3ccnc(NC(C)=O)c3)c(/C=C/c3ccnc(NC(C)=O)c3)nc2/C=C/c2ccnc(NC(C)=O)c2)ccn1
InChIInChI=1S/C40H36N10O4/c1-25(51)45-37-21-29(13-17-41-37)5-9-33-34(10-6-30-14-18-42-38(22-30)46-26(2)52)50-36(12-8-32-16-20-44-40(24-32)48-28(4)54)35(49-33)11-7-31-15-19-43-39(23-31)47-27(3)53/h5-24H,1-4H3,(H,41,45,51)(H,42,46,52)(H,43,47,53)(H,44,48,54)/b9-5+,10-6+,11-7+,12-8+
InChIKeyLOEACIAQQPGGAL-HFBXSBKTSA-N
XLogP6.57
TPSA193.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.79
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

Wnt-974
CID 46926973
4-[6-[(4,4-Dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156587341
US10251893, Cpd 128
CID 46927133
N-(5-(4-Acetylpiperazin-1-yl)pyridin-2-yl)-2-(2',3-dimethyl-[2,4'-bipyridin]-5-yl)acetamide
CID 46927217
2'-Fluoro-3-methyl-N-[5-(2-pyrazinyl)-2-pyridinyl][2,4'-bipyridine]-5-acetamide
CID 46927364
2-[5-methyl-6-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 121237481
2-[4-(2-methyl-4-pyridinyl)anilino]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 122192864
2-[N-methyl-4-(2-methyl-4-pyridinyl)anilino]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 122192865
N-(5,6-Di-4-pyridinyl-2-pyrazinyl)cyclopropanecarboxamide
CID 16070448
1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide
CID 66836906
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide
CID 67127837
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-2-pyridin-3-ylacetamide
CID 67128018

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide (CID 19937807) is N-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(/C=C/c2nc(/C=C/c3ccnc(NC(C)=O)c3)c(/C=C/c3ccnc(NC(C)=O)c3)nc2/C=C/c2ccnc(NC(C)=O)c2)ccn1.
What is the InChIKey of N-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide?
The InChIKey is LOEACIAQQPGGAL-HFBXSBKTSA-N. The full InChI is InChI=1S/C40H36N10O4/c1-25(51)45-37-21-29(13-17-41-37)5-9-33-34(10-6-30-14-18-42-38(22-30)46-26(2)52)50-36(12-8-32-16-20-44-40(24-32)48-28(4)54)35(49-33)11-7-31-15-19-43-39(23-31)47-27(3)53/h5-24H,1-4H3,(H,41,45,51)(H,42,46,52)(H,43,47,53)(H,44,48,54)/b9-5+,10-6+,11-7+,12-8+.
What are the key properties of N-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide?
N-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide has a molecular weight of 720.79 g/mol, XLogP of 6.57, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[3,5,6-tris[(E)-2-(2-acetamido-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 19937807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).