methyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate

C35H42Cl2N6O4 — CID 170231749

IUPACmethyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate
SMILESC=C(/N=C(OC)/C(CN1CC[C@](C)(O)C1)=N\C)c1cccc(-c2cccc(-c3cnc(CN4CC[C@](C)(O)C4)c(OC)n3)c2Cl)c1Cl
InChIInChI=1S/C35H42Cl2N6O4/c1-22(40-32(46-5)28(38-4)18-42-15-13-34(2,44)20-42)23-9-7-10-24(30(23)36)25-11-8-12-26(31(25)37)27-17-39-29(33(41-27)47-6)19-43-16-14-35(3,45)21-43/h7-12,17,44-45H,1,13-16,18-21H2,2-6H3/b38-28-,40-32-/t34-,35-/m0/s1
InChIKeyLOAKAXZYIHVMFS-HUTHUCLVSA-N
MW681.67 g/mol
LogP5.63
Rot. Bonds10

About methyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate

methyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate (PubChem CID 170231749) has the molecular formula C35H42Cl2N6O4 and a molecular weight of 681.67 g/mol. Its IUPAC name is methyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate.

Molecular Properties

Compound Namemethyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate
PubChem CID170231749
Molecular FormulaC35H42Cl2N6O4
Molecular Weight681.67 g/mol
Exact Mass680.26
IUPAC Namemethyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate
SMILESC=C(/N=C(OC)/C(CN1CC[C@](C)(O)C1)=N\C)c1cccc(-c2cccc(-c3cnc(CN4CC[C@](C)(O)C4)c(OC)n3)c2Cl)c1Cl
InChIInChI=1S/C35H42Cl2N6O4/c1-22(40-32(46-5)28(38-4)18-42-15-13-34(2,44)20-42)23-9-7-10-24(30(23)36)25-11-8-12-26(31(25)37)27-17-39-29(33(41-27)47-6)19-43-16-14-35(3,45)21-43/h7-12,17,44-45H,1,13-16,18-21H2,2-6H3/b38-28-,40-32-/t34-,35-/m0/s1
InChIKeyLOAKAXZYIHVMFS-HUTHUCLVSA-N
XLogP5.63
TPSA115.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.67
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate with MolForge

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Related Compounds

1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
CID 139430383
1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
CID 166809131
6-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2-prop-1-en-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-prop-1-en-2-yl-2,6-diazaspiro[3.3]heptane
CID 170227895
2-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 139429450
1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol
CID 139429506
1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine
CID 170227009
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-2-[(3-methoxyazetidin-1-yl)methyl]pyrazine
CID 139429863
3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol
CID 139430050
2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol
CID 139457771
2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol
CID 167219844
N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide
CID 139429523
2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 139430327

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate?
The IUPAC name of methyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate (CID 170231749) is methyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate.
What is the SMILES notation for methyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate?
The canonical SMILES for methyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate is C=C(/N=C(OC)/C(CN1CC[C@](C)(O)C1)=N\C)c1cccc(-c2cccc(-c3cnc(CN4CC[C@](C)(O)C4)c(OC)n3)c2Cl)c1Cl.
What is the InChIKey of methyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate?
The InChIKey is LOAKAXZYIHVMFS-HUTHUCLVSA-N. The full InChI is InChI=1S/C35H42Cl2N6O4/c1-22(40-32(46-5)28(38-4)18-42-15-13-34(2,44)20-42)23-9-7-10-24(30(23)36)25-11-8-12-26(31(25)37)27-17-39-29(33(41-27)47-6)19-43-16-14-35(3,45)21-43/h7-12,17,44-45H,1,13-16,18-21H2,2-6H3/b38-28-,40-32-/t34-,35-/m0/s1.
What are the key properties of methyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate?
methyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate has a molecular weight of 681.67 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate is sourced from PubChem (CID 170231749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).