N-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide

C41H35N7O4S — CID 163228500

IUPACN-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4ccccc4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIInChI=1S/C41H35N7O4S/c1-4-36(49)43-30-16-17-34(52-2)33(22-30)45-35-21-26(18-19-42-35)38-37(46-41(47-38)53-3)25-12-9-13-29(20-25)44-39(50)31-14-7-5-10-27(31)23-48-24-28-11-6-8-15-32(28)40(48)51/h4-22H,1,23-24H2,2-3H3,(H,42,45)(H,43,49)(H,44,50)(H,46,47)
InChIKeyUUGZSDNEBRMKAO-UHFFFAOYSA-N
MW721.84 g/mol
LogP8.15
Rot. Bonds12

About N-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide

N-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide (PubChem CID 163228500) has the molecular formula C41H35N7O4S and a molecular weight of 721.84 g/mol. Its IUPAC name is N-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
PubChem CID163228500
Molecular FormulaC41H35N7O4S
Molecular Weight721.84 g/mol
Exact Mass721.25
IUPAC NameN-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4ccccc4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIInChI=1S/C41H35N7O4S/c1-4-36(49)43-30-16-17-34(52-2)33(22-30)45-35-21-26(18-19-42-35)38-37(46-41(47-38)53-3)25-12-9-13-29(20-25)44-39(50)31-14-7-5-10-27(31)23-48-24-28-11-6-8-15-32(28)40(48)51/h4-22H,1,23-24H2,2-3H3,(H,42,45)(H,43,49)(H,44,50)(H,46,47)
InChIKeyUUGZSDNEBRMKAO-UHFFFAOYSA-N
XLogP8.15
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.84
LogP ≤ 58.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide with MolForge

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Related Compounds

N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
CID 163228664
N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]pyridine-4-carboxamide
CID 163228495
N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 163228493
N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 71471355
N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 177374960
N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide
CID 163228644
N-[4-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118913171
N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 118129146
N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 154633010
N-(3-chloro-4-methoxyphenyl)-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxamide
CID 122175063
2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
CID 43625924
N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide
CID 167913002

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide?
The IUPAC name of N-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide (CID 163228500) is N-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide.
What is the SMILES notation for N-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide?
The canonical SMILES for N-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide is C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4ccccc4CN4Cc5ccccc5C4=O)c3)ccn2)c1.
What is the InChIKey of N-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide?
The InChIKey is UUGZSDNEBRMKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N7O4S/c1-4-36(49)43-30-16-17-34(52-2)33(22-30)45-35-21-26(18-19-42-35)38-37(46-41(47-38)53-3)25-12-9-13-29(20-25)44-39(50)31-14-7-5-10-27(31)23-48-24-28-11-6-8-15-32(28)40(48)51/h4-22H,1,23-24H2,2-3H3,(H,42,45)(H,43,49)(H,44,50)(H,46,47).
What are the key properties of N-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide?
N-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide has a molecular weight of 721.84 g/mol, XLogP of 8.15, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide is sourced from PubChem (CID 163228500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).